4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid

C16H14O6S — CID 101482383

IUPAC4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid
SMILESCS(=O)(=O)Cc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14O6S/c1-23(21,22)9-13-8-12(16(19)20)6-7-14(13)10-2-4-11(5-3-10)15(17)18/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNUJLUFSDHRIDGJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.29
Rot. Bonds5

About 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid

4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid (PubChem CID 101482383) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid
PubChem CID101482383
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid
SMILESCS(=O)(=O)Cc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14O6S/c1-23(21,22)9-13-8-12(16(19)20)6-7-14(13)10-2-4-11(5-3-10)15(17)18/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNUJLUFSDHRIDGJ-UHFFFAOYSA-N
XLogP2.29
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid?
The IUPAC name of 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid (CID 101482383) is 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid?
The canonical SMILES for 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid is CS(=O)(=O)Cc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid?
The InChIKey is NUJLUFSDHRIDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-23(21,22)9-13-8-12(16(19)20)6-7-14(13)10-2-4-11(5-3-10)15(17)18/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid?
4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid has a molecular weight of 334.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 101482383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).