1-methoxypropane-2-sulfonyl chloride

C4H9ClO3S — CID 54593349

IUPAC1-methoxypropane-2-sulfonyl chloride
SMILESCOCC(C)S(=O)(=O)Cl
InChIInChI=1S/C4H9ClO3S/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3
InChIKeyZKHNHOVTIDJLGB-UHFFFAOYSA-N
MW172.63 g/mol
LogP0.59
Rot. Bonds3

About 1-methoxypropane-2-sulfonyl chloride

1-methoxypropane-2-sulfonyl chloride (PubChem CID 54593349) has the molecular formula C4H9ClO3S and a molecular weight of 172.63 g/mol. Its IUPAC name is 1-methoxypropane-2-sulfonyl chloride.

Molecular Properties

Compound Name1-methoxypropane-2-sulfonyl chloride
PubChem CID54593349
Molecular FormulaC4H9ClO3S
Molecular Weight172.63 g/mol
Exact Mass172.00
IUPAC Name1-methoxypropane-2-sulfonyl chloride
SMILESCOCC(C)S(=O)(=O)Cl
InChIInChI=1S/C4H9ClO3S/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3
InChIKeyZKHNHOVTIDJLGB-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropane-2-sulfonyl chloride?
The IUPAC name of 1-methoxypropane-2-sulfonyl chloride (CID 54593349) is 1-methoxypropane-2-sulfonyl chloride.
What is the SMILES notation for 1-methoxypropane-2-sulfonyl chloride?
The canonical SMILES for 1-methoxypropane-2-sulfonyl chloride is COCC(C)S(=O)(=O)Cl.
What is the InChIKey of 1-methoxypropane-2-sulfonyl chloride?
The InChIKey is ZKHNHOVTIDJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO3S/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3.
What are the key properties of 1-methoxypropane-2-sulfonyl chloride?
1-methoxypropane-2-sulfonyl chloride has a molecular weight of 172.63 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropane-2-sulfonyl chloride is sourced from PubChem (CID 54593349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).