3-(benzenesulfonyl)propanoic acid

C9H10O4S — CID 555252

IUPAC3-(benzenesulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyWGTYYNCSWCKXAI-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.94
Rot. Bonds4

About 3-(benzenesulfonyl)propanoic acid

3-(benzenesulfonyl)propanoic acid (PubChem CID 555252) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)propanoic acid
PubChem CID555252
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-(benzenesulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyWGTYYNCSWCKXAI-UHFFFAOYSA-N
XLogP0.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propanoic acid?
The IUPAC name of 3-(benzenesulfonyl)propanoic acid (CID 555252) is 3-(benzenesulfonyl)propanoic acid.
What is the SMILES notation for 3-(benzenesulfonyl)propanoic acid?
The canonical SMILES for 3-(benzenesulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)propanoic acid?
The InChIKey is WGTYYNCSWCKXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11).
What are the key properties of 3-(benzenesulfonyl)propanoic acid?
3-(benzenesulfonyl)propanoic acid has a molecular weight of 214.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propanoic acid is sourced from PubChem (CID 555252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).