3-benzylsulfonylpropanoic acid

C10H12O4S — CID 3164612

IUPAC3-benzylsulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C10H12O4S/c11-10(12)6-7-15(13,14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKeyDXVJEQSCVWZYQP-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.08
Rot. Bonds5

About 3-benzylsulfonylpropanoic acid

3-benzylsulfonylpropanoic acid (PubChem CID 3164612) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-benzylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-benzylsulfonylpropanoic acid
PubChem CID3164612
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-benzylsulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C10H12O4S/c11-10(12)6-7-15(13,14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKeyDXVJEQSCVWZYQP-UHFFFAOYSA-N
XLogP1.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonylpropanoic acid?
The IUPAC name of 3-benzylsulfonylpropanoic acid (CID 3164612) is 3-benzylsulfonylpropanoic acid.
What is the SMILES notation for 3-benzylsulfonylpropanoic acid?
The canonical SMILES for 3-benzylsulfonylpropanoic acid is O=C(O)CCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonylpropanoic acid?
The InChIKey is DXVJEQSCVWZYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c11-10(12)6-7-15(13,14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12).
What are the key properties of 3-benzylsulfonylpropanoic acid?
3-benzylsulfonylpropanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonylpropanoic acid is sourced from PubChem (CID 3164612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).