1-chloro-3-methylbutane-1-sulfonyl chloride

C5H10Cl2O2S — CID 55280650

IUPAC1-chloro-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)CC(Cl)S(=O)(=O)Cl
InChIInChI=1S/C5H10Cl2O2S/c1-4(2)3-5(6)10(7,8)9/h4-5H,3H2,1-2H3
InChIKeyWZNGJTVOCWSVLU-UHFFFAOYSA-N
MW205.11 g/mol
LogP2.17
Rot. Bonds3

About 1-chloro-3-methylbutane-1-sulfonyl chloride

1-chloro-3-methylbutane-1-sulfonyl chloride (PubChem CID 55280650) has the molecular formula C5H10Cl2O2S and a molecular weight of 205.11 g/mol. Its IUPAC name is 1-chloro-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name1-chloro-3-methylbutane-1-sulfonyl chloride
PubChem CID55280650
Molecular FormulaC5H10Cl2O2S
Molecular Weight205.11 g/mol
Exact Mass203.98
IUPAC Name1-chloro-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)CC(Cl)S(=O)(=O)Cl
InChIInChI=1S/C5H10Cl2O2S/c1-4(2)3-5(6)10(7,8)9/h4-5H,3H2,1-2H3
InChIKeyWZNGJTVOCWSVLU-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 52.17
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 1-chloro-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 1-chloro-3-methylbutane-1-sulfonyl chloride (CID 55280650) is 1-chloro-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 1-chloro-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 1-chloro-3-methylbutane-1-sulfonyl chloride is CC(C)CC(Cl)S(=O)(=O)Cl.
What is the InChIKey of 1-chloro-3-methylbutane-1-sulfonyl chloride?
The InChIKey is WZNGJTVOCWSVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2O2S/c1-4(2)3-5(6)10(7,8)9/h4-5H,3H2,1-2H3.
What are the key properties of 1-chloro-3-methylbutane-1-sulfonyl chloride?
1-chloro-3-methylbutane-1-sulfonyl chloride has a molecular weight of 205.11 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 55280650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).