trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

C15H20O5S — CID 134916306

IUPACtrans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccc(C)cc2)[C@@H](OC)C1(C)C
InChIInChI=1S/C15H20O5S/c1-10-6-8-11(9-7-10)21(17,18)15(13(16)20-5)12(19-4)14(15,2)3/h6-9,12H,1-5H3/t12-,15+/m0/s1
InChIKeyKCSOKAZQFDBURA-SWLSCSKDSA-N
MW312.39 g/mol
LogP1.74
Rot. Bonds4

About trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 134916306) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID134916306
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Nametrans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccc(C)cc2)[C@@H](OC)C1(C)C
InChIInChI=1S/C15H20O5S/c1-10-6-8-11(9-7-10)21(17,18)15(13(16)20-5)12(19-4)14(15,2)3/h6-9,12H,1-5H3/t12-,15+/m0/s1
InChIKeyKCSOKAZQFDBURA-SWLSCSKDSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(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-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
Cyclopropanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 86444
Methyl 3-[(4-methylbenzenesulfonyl)oxy]butanoate
CID 561524
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
Methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
CID 12592290
Methyl 2,2-dimethyl-3-methoxy-4-(p-tolyl-thio)butanoate
CID 15833858
Methyl 2,2-dimethyl-3-methyloxy-(4-tolylthio)butanoate
CID 129813824
Diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate
CID 134836335
Methyl 2-ethenyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 135047759

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 134916306) is trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is COC(=O)[C@]1(S(=O)(=O)c2ccc(C)cc2)[C@@H](OC)C1(C)C.
What is the InChIKey of trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is KCSOKAZQFDBURA-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-6-8-11(9-7-10)21(17,18)15(13(16)20-5)12(19-4)14(15,2)3/h6-9,12H,1-5H3/t12-,15+/m0/s1.
What are the key properties of trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-methoxy-2,2-dimethyl-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 134916306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).