10-bromodecane-1-sulfonate

C10H20BrO3S- — CID 140608161

IUPAC10-bromodecane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCCCBr
InChIInChI=1S/C10H21BrO3S/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-10H2,(H,12,13,14)/p-1
InChIKeyJYSMBOHSOFKRHA-UHFFFAOYSA-M
MW300.24 g/mol
LogP3.05
Rot. Bonds10

About 10-bromodecane-1-sulfonate

10-bromodecane-1-sulfonate (PubChem CID 140608161) has the molecular formula C10H20BrO3S- and a molecular weight of 300.24 g/mol. Its IUPAC name is 10-bromodecane-1-sulfonate.

Molecular Properties

Compound Name10-bromodecane-1-sulfonate
PubChem CID140608161
Molecular FormulaC10H20BrO3S-
Molecular Weight300.24 g/mol
Exact Mass299.03
IUPAC Name10-bromodecane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCCCBr
InChIInChI=1S/C10H21BrO3S/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-10H2,(H,12,13,14)/p-1
InChIKeyJYSMBOHSOFKRHA-UHFFFAOYSA-M
XLogP3.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-bromodecane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-bromodecane-1-sulfonate?
The IUPAC name of 10-bromodecane-1-sulfonate (CID 140608161) is 10-bromodecane-1-sulfonate.
What is the SMILES notation for 10-bromodecane-1-sulfonate?
The canonical SMILES for 10-bromodecane-1-sulfonate is O=S(=O)([O-])CCCCCCCCCCBr.
What is the InChIKey of 10-bromodecane-1-sulfonate?
The InChIKey is JYSMBOHSOFKRHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21BrO3S/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-10H2,(H,12,13,14)/p-1.
What are the key properties of 10-bromodecane-1-sulfonate?
10-bromodecane-1-sulfonate has a molecular weight of 300.24 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromodecane-1-sulfonate is sourced from PubChem (CID 140608161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).