4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid

C16H14O6S — CID 19871379

IUPAC4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C16H14O6S/c1-9-10(2)14(8-7-13(9)16(19)20)23(21,22)12-5-3-11(4-6-12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyOMPXVWAUARDUTD-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.53
Rot. Bonds4

About 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid

4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid (PubChem CID 19871379) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid
PubChem CID19871379
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C16H14O6S/c1-9-10(2)14(8-7-13(9)16(19)20)23(21,22)12-5-3-11(4-6-12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyOMPXVWAUARDUTD-UHFFFAOYSA-N
XLogP2.53
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate
CID 19871378
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
2,3-dimethylterephthalic acid
CID 158313107
disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
CID 171775493
4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid
CID 59604810
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
lithium 4-carboxybenzenesulfonate
CID 175581947
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
CID 13050202
CID 158355468
CID 158355468
4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid
CID 21142844

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid?
The IUPAC name of 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid (CID 19871379) is 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid is Cc1c(C(=O)O)ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid?
The InChIKey is OMPXVWAUARDUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-9-10(2)14(8-7-13(9)16(19)20)23(21,22)12-5-3-11(4-6-12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid?
4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid has a molecular weight of 334.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)sulfonyl-2,3-dimethylbenzoic acid is sourced from PubChem (CID 19871379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).