5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid

C16H15ClO6S — CID 54039656

IUPAC5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(OCCCS(=O)(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C16H15ClO6S/c17-11-2-5-13(6-3-11)24(21,22)9-1-8-23-12-4-7-15(18)14(10-12)16(19)20/h2-7,10,18H,1,8-9H2,(H,19,20)
InChIKeyLLLBEBAHRJSPMV-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.99
Rot. Bonds7

About 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid

5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid (PubChem CID 54039656) has the molecular formula C16H15ClO6S and a molecular weight of 370.81 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
PubChem CID54039656
Molecular FormulaC16H15ClO6S
Molecular Weight370.81 g/mol
Exact Mass370.03
IUPAC Name5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(OCCCS(=O)(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C16H15ClO6S/c17-11-2-5-13(6-3-11)24(21,22)9-1-8-23-12-4-7-15(18)14(10-12)16(19)20/h2-7,10,18H,1,8-9H2,(H,19,20)
InChIKeyLLLBEBAHRJSPMV-UHFFFAOYSA-N
XLogP2.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.99
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

2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid
CID 67790087

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid (CID 54039656) is 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid is O=C(O)c1cc(OCCCS(=O)(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid?
The InChIKey is LLLBEBAHRJSPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO6S/c17-11-2-5-13(6-3-11)24(21,22)9-1-8-23-12-4-7-15(18)14(10-12)16(19)20/h2-7,10,18H,1,8-9H2,(H,19,20).
What are the key properties of 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid?
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid has a molecular weight of 370.81 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 54039656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).