methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate

C13H16O4S — CID 56689977

IUPACmethyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C13H16O4S/c1-9-4-5-11(8-10(9)2)18(15,16)13(6-7-13)12(14)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyCCPGODMJTVYRHV-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.78
Rot. Bonds3

About methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate

methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 56689977) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID56689977
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C13H16O4S/c1-9-4-5-11(8-10(9)2)18(15,16)13(6-7-13)12(14)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyCCPGODMJTVYRHV-UHFFFAOYSA-N
XLogP1.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-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-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate (CID 56689977) is methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is CCPGODMJTVYRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-4-5-11(8-10(9)2)18(15,16)13(6-7-13)12(14)17-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate?
methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 56689977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).