4-[2-(methanesulfonamido)ethyl]benzoic acid

C10H13NO4S — CID 7131920

IUPAC4-[2-(methanesulfonamido)ethyl]benzoic acid
SMILESCS(=O)(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-16(14,15)11-7-6-8-2-4-9(5-3-8)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
InChIKeyWYIOCTBMAODUCE-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.48
Rot. Bonds5

About 4-[2-(methanesulfonamido)ethyl]benzoic acid

4-[2-(methanesulfonamido)ethyl]benzoic acid (PubChem CID 7131920) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)ethyl]benzoic acid
PubChem CID7131920
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name4-[2-(methanesulfonamido)ethyl]benzoic acid
SMILESCS(=O)(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-16(14,15)11-7-6-8-2-4-9(5-3-8)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
InChIKeyWYIOCTBMAODUCE-UHFFFAOYSA-N
XLogP0.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methanesulfonamido)ethyl]benzoic acid?
The IUPAC name of 4-[2-(methanesulfonamido)ethyl]benzoic acid (CID 7131920) is 4-[2-(methanesulfonamido)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(methanesulfonamido)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(methanesulfonamido)ethyl]benzoic acid is CS(=O)(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(methanesulfonamido)ethyl]benzoic acid?
The InChIKey is WYIOCTBMAODUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(14,15)11-7-6-8-2-4-9(5-3-8)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13).
What are the key properties of 4-[2-(methanesulfonamido)ethyl]benzoic acid?
4-[2-(methanesulfonamido)ethyl]benzoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)ethyl]benzoic acid is sourced from PubChem (CID 7131920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).