3-[4-(methanesulfonamido)phenyl]benzoic acid

C14H13NO4S — CID 131955098

IUPAC3-[4-(methanesulfonamido)phenyl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13NO4S/c1-20(18,19)15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyDYJLEZXYMJHNOA-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.42
Rot. Bonds4

About 3-[4-(methanesulfonamido)phenyl]benzoic acid

3-[4-(methanesulfonamido)phenyl]benzoic acid (PubChem CID 131955098) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[4-(methanesulfonamido)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(methanesulfonamido)phenyl]benzoic acid
PubChem CID131955098
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-[4-(methanesulfonamido)phenyl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13NO4S/c1-20(18,19)15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyDYJLEZXYMJHNOA-UHFFFAOYSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methanesulfonamido)phenyl]benzoic acid?
The IUPAC name of 3-[4-(methanesulfonamido)phenyl]benzoic acid (CID 131955098) is 3-[4-(methanesulfonamido)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(methanesulfonamido)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(methanesulfonamido)phenyl]benzoic acid is CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(methanesulfonamido)phenyl]benzoic acid?
The InChIKey is DYJLEZXYMJHNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-20(18,19)15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9,15H,1H3,(H,16,17).
What are the key properties of 3-[4-(methanesulfonamido)phenyl]benzoic acid?
3-[4-(methanesulfonamido)phenyl]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methanesulfonamido)phenyl]benzoic acid is sourced from PubChem (CID 131955098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).