2-chloroethyl cyclopropanesulfonate

C5H9ClO3S — CID 174799669

IUPAC2-chloroethyl cyclopropanesulfonate
SMILESO=S(=O)(OCCCl)C1CC1
InChIInChI=1S/C5H9ClO3S/c6-3-4-9-10(7,8)5-1-2-5/h5H,1-4H2
InChIKeyQXJSZIIZGGVQIP-UHFFFAOYSA-N
MW184.64 g/mol
LogP0.73
Rot. Bonds4

About 2-chloroethyl cyclopropanesulfonate

2-chloroethyl cyclopropanesulfonate (PubChem CID 174799669) has the molecular formula C5H9ClO3S and a molecular weight of 184.64 g/mol. Its IUPAC name is 2-chloroethyl cyclopropanesulfonate.

Molecular Properties

Compound Name2-chloroethyl cyclopropanesulfonate
PubChem CID174799669
Molecular FormulaC5H9ClO3S
Molecular Weight184.64 g/mol
Exact Mass184.00
IUPAC Name2-chloroethyl cyclopropanesulfonate
SMILESO=S(=O)(OCCCl)C1CC1
InChIInChI=1S/C5H9ClO3S/c6-3-4-9-10(7,8)5-1-2-5/h5H,1-4H2
InChIKeyQXJSZIIZGGVQIP-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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Related Compounds

2-Chloroethyl ethanesulfonate
CID 242086
3-Chloropropyl ethanesulfonate
CID 246383
1-Chloropropyl ethanesulfonate
CID 19922178
3-(1-Chloroethyl)oxathiirane 2,2-dioxide
CID 20405771
2-Chloroethyl 2-methylpropane-1-sulfonate
CID 22769942
2-Chloroethyl cyclopropylmethanesulfonate
CID 150840602
Cyclopropyl 2-chloroethanesulfonate
CID 174799670
Cyclopropyl 3-chloropropane-1-sulfonate
CID 175139715
3-Chloropropyl cyclopropylmethanesulfonate
CID 175986552
3-(2-Chloroethoxy)propane-1-sulfonate
CID 4110218
Butyl 2-chloroethanesulfonate
CID 12729681
2-Chloroethyl butane-1-sulfonate
CID 71370103

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl cyclopropanesulfonate?
The IUPAC name of 2-chloroethyl cyclopropanesulfonate (CID 174799669) is 2-chloroethyl cyclopropanesulfonate.
What is the SMILES notation for 2-chloroethyl cyclopropanesulfonate?
The canonical SMILES for 2-chloroethyl cyclopropanesulfonate is O=S(=O)(OCCCl)C1CC1.
What is the InChIKey of 2-chloroethyl cyclopropanesulfonate?
The InChIKey is QXJSZIIZGGVQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3S/c6-3-4-9-10(7,8)5-1-2-5/h5H,1-4H2.
What are the key properties of 2-chloroethyl cyclopropanesulfonate?
2-chloroethyl cyclopropanesulfonate 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 2-chloroethyl cyclopropanesulfonate is sourced from PubChem (CID 174799669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).