2-[1-(benzenesulfonyl)propyl]benzoic acid

C16H16O4S — CID 5232708

IUPAC2-[1-(benzenesulfonyl)propyl]benzoic acid
SMILESCCC(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-2-15(13-10-6-7-11-14(13)16(17)18)21(19,20)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3,(H,17,18)
InChIKeyZTBMMFKQZDYKLC-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.31
Rot. Bonds5

About 2-[1-(benzenesulfonyl)propyl]benzoic acid

2-[1-(benzenesulfonyl)propyl]benzoic acid (PubChem CID 5232708) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)propyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)propyl]benzoic acid
PubChem CID5232708
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-[1-(benzenesulfonyl)propyl]benzoic acid
SMILESCCC(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-2-15(13-10-6-7-11-14(13)16(17)18)21(19,20)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3,(H,17,18)
InChIKeyZTBMMFKQZDYKLC-UHFFFAOYSA-N
XLogP3.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)propyl]benzoic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)propyl]benzoic acid (CID 5232708) is 2-[1-(benzenesulfonyl)propyl]benzoic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)propyl]benzoic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)propyl]benzoic acid is CCC(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)propyl]benzoic acid?
The InChIKey is ZTBMMFKQZDYKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-2-15(13-10-6-7-11-14(13)16(17)18)21(19,20)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3,(H,17,18).
What are the key properties of 2-[1-(benzenesulfonyl)propyl]benzoic acid?
2-[1-(benzenesulfonyl)propyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)propyl]benzoic acid is sourced from PubChem (CID 5232708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).