3-methylbutane-1-sulfonyl chloride

C5H11ClO2S — CID 12933327

IUPAC3-methylbutane-1-sulfonyl chloride
SMILESCC(C)CCS(=O)(=O)Cl
InChIInChI=1S/C5H11ClO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3
InChIKeyCAOXTJCSAJIUGW-UHFFFAOYSA-N
MW170.66 g/mol
LogP1.60
Rot. Bonds3

About 3-methylbutane-1-sulfonyl chloride

3-methylbutane-1-sulfonyl chloride (PubChem CID 12933327) has the molecular formula C5H11ClO2S and a molecular weight of 170.66 g/mol. Its IUPAC name is 3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methylbutane-1-sulfonyl chloride
PubChem CID12933327
Molecular FormulaC5H11ClO2S
Molecular Weight170.66 g/mol
Exact Mass170.02
IUPAC Name3-methylbutane-1-sulfonyl chloride
SMILESCC(C)CCS(=O)(=O)Cl
InChIInChI=1S/C5H11ClO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3
InChIKeyCAOXTJCSAJIUGW-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Butanesulfonyl chloride
CID 75430
1-Propanesulfonyl chloride, 2-methyl-
CID 182236
3-Methyl-1-butanesulfonic acid
CID 406989
Butane-2-sulfonyl chloride
CID 2757336
2,2-Dimethylpropane-1-sulfonyl chloride
CID 12574632
1-Propanesulfonic acid, 2-methyl-, 2-[[1-oxo-3-[(gamma-omega-perfluoro-C4-16-alkyl)thio]propyl]amino] derivs., sodium salts
CID 23684913
2-Methylbutane-1-sulfonamide
CID 20152313
4-Methylpentane-1-sulfonyl chloride
CID 20532481
2-Methylbutane-1-sulfonyl chloride
CID 20532502
3-Methylbutane-2-sulfonyl chloride
CID 21354490
2-Methylbutane-1-sulfonyl fluoride
CID 22935853
2,3-Dimethylbutane-1-sulfonyl chloride
CID 24975118

Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 3-methylbutane-1-sulfonyl chloride (CID 12933327) is 3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 3-methylbutane-1-sulfonyl chloride is CC(C)CCS(=O)(=O)Cl.
What is the InChIKey of 3-methylbutane-1-sulfonyl chloride?
The InChIKey is CAOXTJCSAJIUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3.
What are the key properties of 3-methylbutane-1-sulfonyl chloride?
3-methylbutane-1-sulfonyl chloride has a molecular weight of 170.66 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 12933327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).