trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

C12H14O4S — CID 24866239

IUPACtrans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-8-3-5-9(6-4-8)17(14,15)11-7-10(11)12(13)16-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyMZVSHJDNRDGZES-GHMZBOCLSA-N
MW254.31 g/mol
LogP1.33
Rot. Bonds3

About trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 24866239) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID24866239
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Nametrans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-8-3-5-9(6-4-8)17(14,15)11-7-10(11)12(13)16-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyMZVSHJDNRDGZES-GHMZBOCLSA-N
XLogP1.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-methyl (1S,2R)-2-(4-methylphenyl)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

Related Compounds

(4-Tolylsulphonyl)acetic acid
CID 77538
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
4-Tosylbutan-2-one
CID 684064
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 24866239) is trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is MZVSHJDNRDGZES-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8-3-5-9(6-4-8)17(14,15)11-7-10(11)12(13)16-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 24866239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).