2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid

C18H20O6S — CID 19105976

IUPAC2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCCOc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C18H20O6S/c1-13-4-7-15(8-5-13)25(22,23)11-3-2-10-24-14-6-9-16(18(20)21)17(19)12-14/h4-9,12,19H,2-3,10-11H2,1H3,(H,20,21)
InChIKeyWXIUQRLSNZSFDQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.03
Rot. Bonds8

About 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid

2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid (PubChem CID 19105976) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
PubChem CID19105976
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCCOc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C18H20O6S/c1-13-4-7-15(8-5-13)25(22,23)11-3-2-10-24-14-6-9-16(18(20)21)17(19)12-14/h4-9,12,19H,2-3,10-11H2,1H3,(H,20,21)
InChIKeyWXIUQRLSNZSFDQ-UHFFFAOYSA-N
XLogP3.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.03
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
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
CID 19106206
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid
CID 54061552
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid?
The IUPAC name of 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid (CID 19105976) is 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid is Cc1ccc(S(=O)(=O)CCCCOc2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid?
The InChIKey is WXIUQRLSNZSFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-13-4-7-15(8-5-13)25(22,23)11-3-2-10-24-14-6-9-16(18(20)21)17(19)12-14/h4-9,12,19H,2-3,10-11H2,1H3,(H,20,21).
What are the key properties of 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid?
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid has a molecular weight of 364.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid is sourced from PubChem (CID 19105976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).