(S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole

Catalog Number	ACM1092491376
CAS	1092491-37-6
Structure
Synonyms	Bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
IUPAC Name	bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
Molecular Weight	659.45
Molecular Formula	C29H22F12NOP
InChI	BWFJKDQRRFAXAO-HSZRJFAPSA-N
InChI Key	InChI=1S/C29H22F12NOP/c1-25(2,3)23-14-43-24(42-23)21-6-4-5-7-22(21)44(19-10-15(26(30,31)32)8-16(11-19)27(33,34)35)20-12-17(28(36,37)38)9-18(13-20)29(39,40)41/h4-13,23H,14H2,1-3H3/t23-/m1/s1
Boiling Point	509.3±50.0 °C(Predicted)
Melting Point	115-118 °C
Purity	98%
Isomeric SMILES	CC(C)(C)[C@H]1COC(=N1)C2=CC=CC=C2P(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
pKa	4.34±0.70(Predicted)

Q&A

What is the molecular weight of (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole?

The molecular weight is 659.4g/mol.

How many heavy atoms are present in (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole?

There are 44 heavy atoms.

What is the Canonical SMILES representation of (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole?

The Canonical SMILES is CC(C)(C)C1COC(=N1)C2=CC=CC=C2P(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.

How many rotatable bond counts does (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole have?

There are 5 rotatable bond counts.

What is the InChIKey of (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole?

The InChIKey is BWFJKDQRRFAXAO-HSZRJFAPSA-N.

What is the name of (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole as per the Depositor-Supplied Synonyms?

The name is (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole.

How many hydrogen bond acceptor counts does (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole have?

There are 14 hydrogen bond acceptor counts.

What is the IUPAC Name of (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole?

The IUPAC Name is bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane.

How many isotopic atom counts does (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole have?

There are 0 isotopic atom counts.

What is the Topological Polar Surface Area of (S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphino)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole?

The Topological Polar Surface Area is 21.6.