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

C15H15NO4S — CID 131955100

IUPAC3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid
SMILESCS(=O)(=O)NCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyGDROHHKTEPPNSN-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.10
Rot. Bonds5

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

3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid (PubChem CID 131955100) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid
PubChem CID131955100
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid
SMILESCS(=O)(=O)NCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyGDROHHKTEPPNSN-UHFFFAOYSA-N
XLogP2.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid (CID 131955100) is 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid is CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid?
The InChIKey is GDROHHKTEPPNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18).
What are the key properties of 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid?
3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methanesulfonamidomethyl)phenyl]benzoic acid is sourced from PubChem (CID 131955100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).