2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate

C12H26O3S — CID 151328908

IUPAC2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate
SMILESCCC(C)(C)CS(=O)(=O)OCC(C)C(C)C
InChIInChI=1S/C12H26O3S/c1-7-12(5,6)9-16(13,14)15-8-11(4)10(2)3/h10-11H,7-9H2,1-6H3
InChIKeyOIATXCZNQSRLTH-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.06
Rot. Bonds7

About 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate

2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate (PubChem CID 151328908) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate.

Molecular Properties

Compound Name2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate
PubChem CID151328908
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate
SMILESCCC(C)(C)CS(=O)(=O)OCC(C)C(C)C
InChIInChI=1S/C12H26O3S/c1-7-12(5,6)9-16(13,14)15-8-11(4)10(2)3/h10-11H,7-9H2,1-6H3
InChIKeyOIATXCZNQSRLTH-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbutyl 2,2-dimethylbutane-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

Isoamylsultone
CID 22597177
Ethyl 2,3-dimethylbutane-1-sulfonate
CID 229586
Neopentyl 1-butanesulfonate
CID 5129459
Butyl 2-methylpropane-1-sulfonate
CID 22436769
2-Methylpropyl 2-methylpropane-1-sulfonate
CID 22436787
2,2-Dimethylpropyl butane-2-sulfonate
CID 23554014
2-Methylpropyl butane-1-sulfonate
CID 54203231
(4S)-4-tert-butyloxathiolane 2,2-dioxide
CID 57727901
(4R)-4-tert-butyloxathiolane 2,2-dioxide
CID 57727955
2,2-Dimethylpropyl 2,2-dimethylpropane-1-sulfonate
CID 58961374
3-Methylbutyl propane-2-sulfonate
CID 59887411
4-Tert-butyloxathiolane 2,2-dioxide
CID 86608362

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate?
The IUPAC name of 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate (CID 151328908) is 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate.
What is the SMILES notation for 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate?
The canonical SMILES for 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate is CCC(C)(C)CS(=O)(=O)OCC(C)C(C)C.
What is the InChIKey of 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate?
The InChIKey is OIATXCZNQSRLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-7-12(5,6)9-16(13,14)15-8-11(4)10(2)3/h10-11H,7-9H2,1-6H3.
What are the key properties of 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate?
2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate has a molecular weight of 250.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutyl 2,2-dimethylbutane-1-sulfonate is sourced from PubChem (CID 151328908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).