heptatriacontane-12-sulfonic acid

C37H76O3S — CID 175166890

IUPACheptatriacontane-12-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C37H76O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-37(41(38,39)40)35-33-31-29-27-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,38,39,40)
InChIKeyXBMIWIASLWWHIF-UHFFFAOYSA-N
MW601.08 g/mol
LogP13.55
Rot. Bonds35

About heptatriacontane-12-sulfonic acid

heptatriacontane-12-sulfonic acid (PubChem CID 175166890) has the molecular formula C37H76O3S and a molecular weight of 601.08 g/mol. Its IUPAC name is heptatriacontane-12-sulfonic acid.

Molecular Properties

Compound Nameheptatriacontane-12-sulfonic acid
PubChem CID175166890
Molecular FormulaC37H76O3S
Molecular Weight601.08 g/mol
Exact Mass600.55
IUPAC Nameheptatriacontane-12-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C37H76O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-37(41(38,39)40)35-33-31-29-27-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,38,39,40)
InChIKeyXBMIWIASLWWHIF-UHFFFAOYSA-N
XLogP13.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptatriacontane-12-sulfonic 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

octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
nonane-5-sulfonic acid
CID 22325204
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
1-aminopentadecane-2-sulfonic acid
CID 19067551
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
CID 87946093
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
CID 87559008

Frequently Asked Questions

What is the IUPAC name of heptatriacontane-12-sulfonic acid?
The IUPAC name of heptatriacontane-12-sulfonic acid (CID 175166890) is heptatriacontane-12-sulfonic acid.
What is the SMILES notation for heptatriacontane-12-sulfonic acid?
The canonical SMILES for heptatriacontane-12-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of heptatriacontane-12-sulfonic acid?
The InChIKey is XBMIWIASLWWHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76O3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-37(41(38,39)40)35-33-31-29-27-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,38,39,40).
What are the key properties of heptatriacontane-12-sulfonic acid?
heptatriacontane-12-sulfonic acid has a molecular weight of 601.08 g/mol, XLogP of 13.55, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriacontane-12-sulfonic acid is sourced from PubChem (CID 175166890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).