2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid

C32H48O6S — CID 19105941

IUPAC2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCCOc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H48O6S/c1-27-18-21-29(22-19-27)39(36,37)25-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24-38-28-20-23-31(33)30(26-28)32(34)35/h18-23,26,33H,2-17,24-25H2,1H3,(H,34,35)
InChIKeyZMRMIBRUOFWQJH-UHFFFAOYSA-N
MW560.80 g/mol
LogP8.49
Rot. Bonds22

About 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid

2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid (PubChem CID 19105941) has the molecular formula C32H48O6S and a molecular weight of 560.80 g/mol. Its IUPAC name is 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
PubChem CID19105941
Molecular FormulaC32H48O6S
Molecular Weight560.80 g/mol
Exact Mass560.32
IUPAC Name2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCCOc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H48O6S/c1-27-18-21-29(22-19-27)39(36,37)25-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24-38-28-20-23-31(33)30(26-28)32(34)35/h18-23,26,33H,2-17,24-25H2,1H3,(H,34,35)
InChIKeyZMRMIBRUOFWQJH-UHFFFAOYSA-N
XLogP8.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 58.49
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-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid
CID 54061552
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
CID 19106206

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid?
The IUPAC name of 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid (CID 19105941) is 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid is Cc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCCOc2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid?
The InChIKey is ZMRMIBRUOFWQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6S/c1-27-18-21-29(22-19-27)39(36,37)25-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24-38-28-20-23-31(33)30(26-28)32(34)35/h18-23,26,33H,2-17,24-25H2,1H3,(H,34,35).
What are the key properties of 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid?
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid has a molecular weight of 560.80 g/mol, XLogP of 8.49, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid is sourced from PubChem (CID 19105941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).