2-methylpropyl octane-1-sulfonate

C12H26O3S — CID 174665705

IUPAC2-methylpropyl octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-16(13,14)15-11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyHHJZBESDOCREPU-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.35
Rot. Bonds10

About 2-methylpropyl octane-1-sulfonate

2-methylpropyl octane-1-sulfonate (PubChem CID 174665705) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 2-methylpropyl octane-1-sulfonate.

Molecular Properties

Compound Name2-methylpropyl octane-1-sulfonate
PubChem CID174665705
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name2-methylpropyl octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-16(13,14)15-11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyHHJZBESDOCREPU-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.35
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 2-methylpropyl octane-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

Related Compounds

ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
azane;ethyl hexane-1-sulfonate
CID 174617270
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
hydroxymethyl heptane-1-sulfonate
CID 174685391
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
butyl pentane-1-sulfonate
CID 87956203
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl octane-1-sulfonate?
The IUPAC name of 2-methylpropyl octane-1-sulfonate (CID 174665705) is 2-methylpropyl octane-1-sulfonate.
What is the SMILES notation for 2-methylpropyl octane-1-sulfonate?
The canonical SMILES for 2-methylpropyl octane-1-sulfonate is CCCCCCCCS(=O)(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl octane-1-sulfonate?
The InChIKey is HHJZBESDOCREPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-16(13,14)15-11-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 2-methylpropyl octane-1-sulfonate?
2-methylpropyl octane-1-sulfonate has a molecular weight of 250.40 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl octane-1-sulfonate is sourced from PubChem (CID 174665705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).