2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid

C17H18O6S — CID 57033435

IUPAC2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
SMILESCc1cccc(S(=O)(=O)CCCOc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C17H18O6S/c1-12-4-2-5-14(10-12)24(21,22)9-3-8-23-13-6-7-16(18)15(11-13)17(19)20/h2,4-7,10-11,18H,3,8-9H2,1H3,(H,19,20)
InChIKeyBZHAFNPKLPYJDV-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.64
Rot. Bonds7

About 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid

2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid (PubChem CID 57033435) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
PubChem CID57033435
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
SMILESCc1cccc(S(=O)(=O)CCCOc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C17H18O6S/c1-12-4-2-5-14(10-12)24(21,22)9-3-8-23-13-6-7-16(18)15(11-13)17(19)20/h2,4-7,10-11,18H,3,8-9H2,1H3,(H,19,20)
InChIKeyBZHAFNPKLPYJDV-UHFFFAOYSA-N
XLogP2.64
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.64
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-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid (CID 57033435) is 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid is Cc1cccc(S(=O)(=O)CCCOc2ccc(O)c(C(=O)O)c2)c1.
What is the InChIKey of 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid?
The InChIKey is BZHAFNPKLPYJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-12-4-2-5-14(10-12)24(21,22)9-3-8-23-13-6-7-16(18)15(11-13)17(19)20/h2,4-7,10-11,18H,3,8-9H2,1H3,(H,19,20).
What are the key properties of 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid?
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid has a molecular weight of 350.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid is sourced from PubChem (CID 57033435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).