4-chloro-2-methylbutane-1-sulfonyl chloride

C5H10Cl2O2S — CID 55280260

IUPAC4-chloro-2-methylbutane-1-sulfonyl chloride
SMILESCC(CCCl)CS(=O)(=O)Cl
InChIInChI=1S/C5H10Cl2O2S/c1-5(2-3-6)4-10(7,8)9/h5H,2-4H2,1H3
InChIKeyXAEDGIMCOKUHPP-UHFFFAOYSA-N
MW205.11 g/mol
LogP1.82
Rot. Bonds4

About 4-chloro-2-methylbutane-1-sulfonyl chloride

4-chloro-2-methylbutane-1-sulfonyl chloride (PubChem CID 55280260) has the molecular formula C5H10Cl2O2S and a molecular weight of 205.11 g/mol. Its IUPAC name is 4-chloro-2-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2-methylbutane-1-sulfonyl chloride
PubChem CID55280260
Molecular FormulaC5H10Cl2O2S
Molecular Weight205.11 g/mol
Exact Mass203.98
IUPAC Name4-chloro-2-methylbutane-1-sulfonyl chloride
SMILESCC(CCCl)CS(=O)(=O)Cl
InChIInChI=1S/C5H10Cl2O2S/c1-5(2-3-6)4-10(7,8)9/h5H,2-4H2,1H3
InChIKeyXAEDGIMCOKUHPP-UHFFFAOYSA-N
XLogP1.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylbutane-1-sulfonyl chloride?
The IUPAC name of 4-chloro-2-methylbutane-1-sulfonyl chloride (CID 55280260) is 4-chloro-2-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 4-chloro-2-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 4-chloro-2-methylbutane-1-sulfonyl chloride is CC(CCCl)CS(=O)(=O)Cl.
What is the InChIKey of 4-chloro-2-methylbutane-1-sulfonyl chloride?
The InChIKey is XAEDGIMCOKUHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2O2S/c1-5(2-3-6)4-10(7,8)9/h5H,2-4H2,1H3.
What are the key properties of 4-chloro-2-methylbutane-1-sulfonyl chloride?
4-chloro-2-methylbutane-1-sulfonyl chloride has a molecular weight of 205.11 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 55280260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).