methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate

C13H15ClO4S — CID 105426628

IUPACmethyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(C2(C(=O)OC)CC2)cc1Cl
InChIInChI=1S/C13H15ClO4S/c1-3-19(16,17)11-5-4-9(8-10(11)14)13(6-7-13)12(15)18-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXJTCJCVGQGUAQH-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.34
Rot. Bonds4

About methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate

methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate (PubChem CID 105426628) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate
PubChem CID105426628
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Namemethyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(C2(C(=O)OC)CC2)cc1Cl
InChIInChI=1S/C13H15ClO4S/c1-3-19(16,17)11-5-4-9(8-10(11)14)13(6-7-13)12(15)18-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXJTCJCVGQGUAQH-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate (CID 105426628) is methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate is CCS(=O)(=O)c1ccc(C2(C(=O)OC)CC2)cc1Cl.
What is the InChIKey of methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate?
The InChIKey is XJTCJCVGQGUAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-3-19(16,17)11-5-4-9(8-10(11)14)13(6-7-13)12(15)18-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate?
methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate has a molecular weight of 302.78 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 105426628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).