2-chloroethyl cyclopropylmethanesulfonate

C6H11ClO3S — CID 150840602

IUPAC2-chloroethyl cyclopropylmethanesulfonate
SMILESO=S(=O)(CC1CC1)OCCCl
InChIInChI=1S/C6H11ClO3S/c7-3-4-10-11(8,9)5-6-1-2-6/h6H,1-5H2
InChIKeyKNXBVTODQRFBQU-UHFFFAOYSA-N
MW198.67 g/mol
LogP0.98
Rot. Bonds5

About 2-chloroethyl cyclopropylmethanesulfonate

2-chloroethyl cyclopropylmethanesulfonate (PubChem CID 150840602) has the molecular formula C6H11ClO3S and a molecular weight of 198.67 g/mol. Its IUPAC name is 2-chloroethyl cyclopropylmethanesulfonate.

Molecular Properties

Compound Name2-chloroethyl cyclopropylmethanesulfonate
PubChem CID150840602
Molecular FormulaC6H11ClO3S
Molecular Weight198.67 g/mol
Exact Mass198.01
IUPAC Name2-chloroethyl cyclopropylmethanesulfonate
SMILESO=S(=O)(CC1CC1)OCCCl
InChIInChI=1S/C6H11ClO3S/c7-3-4-10-11(8,9)5-6-1-2-6/h6H,1-5H2
InChIKeyKNXBVTODQRFBQU-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 50.98
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 2-chloroethyl cyclopropylmethanesulfonate?
The IUPAC name of 2-chloroethyl cyclopropylmethanesulfonate (CID 150840602) is 2-chloroethyl cyclopropylmethanesulfonate.
What is the SMILES notation for 2-chloroethyl cyclopropylmethanesulfonate?
The canonical SMILES for 2-chloroethyl cyclopropylmethanesulfonate is O=S(=O)(CC1CC1)OCCCl.
What is the InChIKey of 2-chloroethyl cyclopropylmethanesulfonate?
The InChIKey is KNXBVTODQRFBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3S/c7-3-4-10-11(8,9)5-6-1-2-6/h6H,1-5H2.
What are the key properties of 2-chloroethyl cyclopropylmethanesulfonate?
2-chloroethyl cyclopropylmethanesulfonate has a molecular weight of 198.67 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl cyclopropylmethanesulfonate is sourced from PubChem (CID 150840602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).