4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid

C16H16O6S — CID 23374955

IUPAC4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCCCS(=O)(=O)c2ccccc2)cc1O
InChIInChI=1S/C16H16O6S/c17-15-11-12(7-8-14(15)16(18)19)22-9-4-10-23(20,21)13-5-2-1-3-6-13/h1-3,5-8,11,17H,4,9-10H2,(H,18,19)
InChIKeyQUHGYIOKOJVXQS-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.33
Rot. Bonds7

About 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid

4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid (PubChem CID 23374955) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
PubChem CID23374955
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCCCS(=O)(=O)c2ccccc2)cc1O
InChIInChI=1S/C16H16O6S/c17-15-11-12(7-8-14(15)16(18)19)22-9-4-10-23(20,21)13-5-2-1-3-6-13/h1-3,5-8,11,17H,4,9-10H2,(H,18,19)
InChIKeyQUHGYIOKOJVXQS-UHFFFAOYSA-N
XLogP2.33
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid (CID 23374955) is 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid is O=C(O)c1ccc(OCCCS(=O)(=O)c2ccccc2)cc1O.
What is the InChIKey of 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid?
The InChIKey is QUHGYIOKOJVXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S/c17-15-11-12(7-8-14(15)16(18)19)22-9-4-10-23(20,21)13-5-2-1-3-6-13/h1-3,5-8,11,17H,4,9-10H2,(H,18,19).
What are the key properties of 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid?
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid has a molecular weight of 336.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 23374955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).