4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid

C31H46O6S — CID 19105975

IUPAC4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCCCCCCCCCCCCCCCCCCS(=O)(=O)c2ccccc2)cc1O
InChIInChI=1S/C31H46O6S/c32-30-26-27(22-23-29(30)31(33)34)37-24-18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-25-38(35,36)28-20-16-15-17-21-28/h15-17,20-23,26,32H,1-14,18-19,24-25H2,(H,33,34)
InChIKeyHFASNCNDXGZJEW-UHFFFAOYSA-N
MW546.77 g/mol
LogP8.18
Rot. Bonds22

About 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid

4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid (PubChem CID 19105975) has the molecular formula C31H46O6S and a molecular weight of 546.77 g/mol. Its IUPAC name is 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
PubChem CID19105975
Molecular FormulaC31H46O6S
Molecular Weight546.77 g/mol
Exact Mass546.30
IUPAC Name4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCCCCCCCCCCCCCCCCCCS(=O)(=O)c2ccccc2)cc1O
InChIInChI=1S/C31H46O6S/c32-30-26-27(22-23-29(30)31(33)34)37-24-18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-25-38(35,36)28-20-16-15-17-21-28/h15-17,20-23,26,32H,1-14,18-19,24-25H2,(H,33,34)
InChIKeyHFASNCNDXGZJEW-UHFFFAOYSA-N
XLogP8.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 58.18
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-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511

Frequently Asked Questions

What is the IUPAC name of 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid (CID 19105975) is 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid is O=C(O)c1ccc(OCCCCCCCCCCCCCCCCCCS(=O)(=O)c2ccccc2)cc1O.
What is the InChIKey of 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid?
The InChIKey is HFASNCNDXGZJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6S/c32-30-26-27(22-23-29(30)31(33)34)37-24-18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-25-38(35,36)28-20-16-15-17-21-28/h15-17,20-23,26,32H,1-14,18-19,24-25H2,(H,33,34).
What are the key properties of 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid?
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid has a molecular weight of 546.77 g/mol, XLogP of 8.18, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 19105975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).