cyclopropyl 2-chloroethanesulfonate

C5H9ClO3S — CID 174799670

IUPACcyclopropyl 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)OC1CC1
InChIInChI=1S/C5H9ClO3S/c6-3-4-10(7,8)9-5-1-2-5/h5H,1-4H2
InChIKeyKXMHEWFHFCTGFJ-UHFFFAOYSA-N
MW184.64 g/mol
LogP0.73
Rot. Bonds4

About cyclopropyl 2-chloroethanesulfonate

cyclopropyl 2-chloroethanesulfonate (PubChem CID 174799670) has the molecular formula C5H9ClO3S and a molecular weight of 184.64 g/mol. Its IUPAC name is cyclopropyl 2-chloroethanesulfonate.

Molecular Properties

Compound Namecyclopropyl 2-chloroethanesulfonate
PubChem CID174799670
Molecular FormulaC5H9ClO3S
Molecular Weight184.64 g/mol
Exact Mass184.00
IUPAC Namecyclopropyl 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)OC1CC1
InChIInChI=1S/C5H9ClO3S/c6-3-4-10(7,8)9-5-1-2-5/h5H,1-4H2
InChIKeyKXMHEWFHFCTGFJ-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.64
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2-chloroethanesulfonate?
The IUPAC name of cyclopropyl 2-chloroethanesulfonate (CID 174799670) is cyclopropyl 2-chloroethanesulfonate.
What is the SMILES notation for cyclopropyl 2-chloroethanesulfonate?
The canonical SMILES for cyclopropyl 2-chloroethanesulfonate is O=S(=O)(CCCl)OC1CC1.
What is the InChIKey of cyclopropyl 2-chloroethanesulfonate?
The InChIKey is KXMHEWFHFCTGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3S/c6-3-4-10(7,8)9-5-1-2-5/h5H,1-4H2.
What are the key properties of cyclopropyl 2-chloroethanesulfonate?
cyclopropyl 2-chloroethanesulfonate has a molecular weight of 184.64 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2-chloroethanesulfonate is sourced from PubChem (CID 174799670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).