(+)-1,2-Bis[(2S,5S)-2,5-diMethyl-(3S,4S)-3,4-dihydroxyphospholano]benzene bis(trifluoromethanesulfonate)salt

Catalog Number	ACM552829966-1
CAS	552829-96-6
Structure
Synonyms	(S,S,S,S)-ROPHOS-Bis(OTf)
IUPAC Name	(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;trifluoromethanesulfonic acid
Molecular Weight	520.44
Molecular Formula	C19H29F3O7P2S
Canonical SMILES	CC1C(C(C(P1C2=CC=CC=C2P3C(C(C(C3C)O)O)C)C)O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O
InChI	IYCCJLQFMSHTLK-DOJUIDEBSA-N
InChI Key	InChI=1S/C18H28O4P2.2CHF3O3S/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4;2*2-1(3,4)8(5,6)7/h5-12,15-22H,1-4H3;2*(H,5,6,7)/t9-,10-,11-,12-,15+,16+,17+,18+;;/m0../s1
Purity	98%
Appearance	Solid
Exact Mass	670.06600
Isomeric SMILES	C[C@H]1[C@H]([C@@H]([C@@H](P1C2=CC=CC=C2P3[C@H]([C@H]([C@@H]([C@@H]3C)O)O)C)C)O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O

Q&A

What is the chemical structure of the compound?

The chemical structure of the compound is (+)-1,2-Bis[(2S,5S)-2,5-diMethyl-(3S,4S)-3,4-dihydroxyphospholano]benzene bis(trifluoromethanesulfonate)salt.

What is the CAS number of the compound?

The CAS number of the compound is 552829-96-6.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is CC1C(C(C(P1C2=CC=CC=C2P3C(C(C(C3C)O)O)C)C)O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.

How many heavy atoms are present in the compound?

The compound contains 40 heavy atoms.

What is the molecular weight of the compound?

The molecular weight of the compound is 670.5g/mol.

How many hydrogen bond acceptors are there in the compound?

The compound has 16 hydrogen bond acceptors.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;trifluoromethanesulfonic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C18H28O4P2.2CHF3O3S/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4;2*2-1(3,4)8(5,6)7/h5-12,15-22H,1-4H3;2*(H,5,6,7)/t9-,10-,11-,12-,15+,16+,17+,18+;;/m0../s1.

What is the molecular formula of the compound?

The molecular formula of the compound is C20H30F6O10P2S2.

How many covalently-bonded units are present in the compound?

The compound has 3 covalently-bonded units.