4-(dioctadecylcarbamoyl)benzenesulfonic acid

C43H79NO4S — CID 126642687

IUPAC4-(dioctadecylcarbamoyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C43H79NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-44(43(45)41-35-37-42(38-36-41)49(46,47)48)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3,(H,46,47,48)
InChIKeyOJWZSJOZRWOSPU-UHFFFAOYSA-N
MW706.18 g/mol
LogP13.90
Rot. Bonds36

About 4-(dioctadecylcarbamoyl)benzenesulfonic acid

4-(dioctadecylcarbamoyl)benzenesulfonic acid (PubChem CID 126642687) has the molecular formula C43H79NO4S and a molecular weight of 706.18 g/mol. Its IUPAC name is 4-(dioctadecylcarbamoyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(dioctadecylcarbamoyl)benzenesulfonic acid
PubChem CID126642687
Molecular FormulaC43H79NO4S
Molecular Weight706.18 g/mol
Exact Mass705.57
IUPAC Name4-(dioctadecylcarbamoyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C43H79NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-44(43(45)41-35-37-42(38-36-41)49(46,47)48)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3,(H,46,47,48)
InChIKeyOJWZSJOZRWOSPU-UHFFFAOYSA-N
XLogP13.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.18
LogP ≤ 513.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(dioctadecylcarbamoyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(didodecylcarbamoyl)benzenesulfonyl fluoride
CID 126642663
4-(dibutylcarbamoyl)benzenesulfonyl chloride
CID 43125989
4-ethyl-N,N-dihexylbenzamide
CID 533235
4-amino-N,N-didodecylbenzamide
CID 5077826
N-butyl-N-decyl-4-ethylbenzamide
CID 91714679
4-bromo-N,N-dipentylbenzamide
CID 4599077
4-formyl-N-hexyl-N-pentylbenzamide
CID 59994993
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
N-ethyl-4-hydroxy-N-tridecylbenzamide
CID 169026642
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
4-heptacosylbenzenesulfonic acid
CID 101306334

Frequently Asked Questions

What is the IUPAC name of 4-(dioctadecylcarbamoyl)benzenesulfonic acid?
The IUPAC name of 4-(dioctadecylcarbamoyl)benzenesulfonic acid (CID 126642687) is 4-(dioctadecylcarbamoyl)benzenesulfonic acid.
What is the SMILES notation for 4-(dioctadecylcarbamoyl)benzenesulfonic acid?
The canonical SMILES for 4-(dioctadecylcarbamoyl)benzenesulfonic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(dioctadecylcarbamoyl)benzenesulfonic acid?
The InChIKey is OJWZSJOZRWOSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H79NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-44(43(45)41-35-37-42(38-36-41)49(46,47)48)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3,(H,46,47,48).
What are the key properties of 4-(dioctadecylcarbamoyl)benzenesulfonic acid?
4-(dioctadecylcarbamoyl)benzenesulfonic acid has a molecular weight of 706.18 g/mol, XLogP of 13.90, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctadecylcarbamoyl)benzenesulfonic acid is sourced from PubChem (CID 126642687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).