nonadecan-2-yl benzenesulfonate

C25H44O3S — CID 140728103

IUPACnonadecan-2-yl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(2)28-29(26,27)25-22-19-17-20-23-25/h17,19-20,22-24H,3-16,18,21H2,1-2H3
InChIKeyCVMVPJIUWXJDCT-UHFFFAOYSA-N
MW424.69 g/mol
LogP8.04
Rot. Bonds19

About nonadecan-2-yl benzenesulfonate

nonadecan-2-yl benzenesulfonate (PubChem CID 140728103) has the molecular formula C25H44O3S and a molecular weight of 424.69 g/mol. Its IUPAC name is nonadecan-2-yl benzenesulfonate.

Molecular Properties

Compound Namenonadecan-2-yl benzenesulfonate
PubChem CID140728103
Molecular FormulaC25H44O3S
Molecular Weight424.69 g/mol
Exact Mass424.30
IUPAC Namenonadecan-2-yl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(2)28-29(26,27)25-22-19-17-20-23-25/h17,19-20,22-24H,3-16,18,21H2,1-2H3
InChIKeyCVMVPJIUWXJDCT-UHFFFAOYSA-N
XLogP8.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze nonadecan-2-yl benzenesulfonate 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

CID 57376593
CID 57376593
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
pentan-2-yl benzenesulfonate
CID 89440209
decan-5-yl benzenesulfonate
CID 174435902
CID 158715542
CID 158715542
[(2S)-octan-2-yl] 2-methylbenzenesulfonate
CID 88517685
3-methylnonadecyl benzenesulfonate
CID 54191758
5-iodohexan-2-yl benzenesulfonate
CID 11057676
2-decyloctadecyl benzenesulfonate
CID 174791490
heptan-3-yl benzenesulfonate
CID 89440387
sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
CID 174545301
CID 158743784
CID 158743784

Frequently Asked Questions

What is the IUPAC name of nonadecan-2-yl benzenesulfonate?
The IUPAC name of nonadecan-2-yl benzenesulfonate (CID 140728103) is nonadecan-2-yl benzenesulfonate.
What is the SMILES notation for nonadecan-2-yl benzenesulfonate?
The canonical SMILES for nonadecan-2-yl benzenesulfonate is CCCCCCCCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of nonadecan-2-yl benzenesulfonate?
The InChIKey is CVMVPJIUWXJDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(2)28-29(26,27)25-22-19-17-20-23-25/h17,19-20,22-24H,3-16,18,21H2,1-2H3.
What are the key properties of nonadecan-2-yl benzenesulfonate?
nonadecan-2-yl benzenesulfonate has a molecular weight of 424.69 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-2-yl benzenesulfonate is sourced from PubChem (CID 140728103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).