5-Sulfoisophthalic acid

Catalog Number	ACM22326314-1
CAS	22326-31-4
Structure
Description	Solid
Synonyms	5-Sulfobenzene-1,3-dicarboxylic acid; 5-Sulfo-3-benzenedicarboxylicacid
IUPAC Name	5-sulfobenzene-1,3-dicarboxylic acid
Molecular Weight	246.19
Molecular Formula	C8H6O7S
InChI	InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChI Key	CARJPEPCULYFFP-UHFFFAOYSA-N
Boiling Point	258 °C
Melting Point	258 °C
Purity	97%
Appearance	Greenish yellow powder
Complexity	371
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
EC Number	244-912-9
Exact Mass	245.98342370g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Monoisotopic Mass	245.98342370g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	137Ų

Q&A

What is the molecular formula of 5-Sulfoisophthalic acid?

The molecular formula of 5-Sulfoisophthalic acid is C8H6O7S.

What is the molecular weight of 5-Sulfoisophthalic acid?

The molecular weight of 5-Sulfoisophthalic acid is 246.20 g/mol.

What is the IUPAC name of 5-Sulfoisophthalic acid?

The IUPAC name of 5-Sulfoisophthalic acid is 5-sulfobenzene-1,3-dicarboxylic acid.

What is the InChI of 5-Sulfoisophthalic acid?

The InChI of 5-Sulfoisophthalic acid is InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15).

What is the InChIKey of 5-Sulfoisophthalic acid?

The InChIKey of 5-Sulfoisophthalic acid is CARJPEPCULYFFP-UHFFFAOYSA-N.

What is the canonical SMILES of 5-Sulfoisophthalic acid?

The canonical SMILES of 5-Sulfoisophthalic acid is C1=C(C=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)O.

What is the CAS number of 5-Sulfoisophthalic acid?

The CAS number of 5-Sulfoisophthalic acid is 22326-31-4.

What is the ChEMBL ID of 5-Sulfoisophthalic acid?

The ChEMBL ID of 5-Sulfoisophthalic acid is CHEMBL165399.

What is the topological polar surface area of 5-Sulfoisophthalic acid?

The topological polar surface area of 5-Sulfoisophthalic acid is 137?2.