cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate

C13H16O4S — CID 14692285

IUPACcis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](S(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C13H16O4S/c1-13(2)10(12(14)17-3)11(13)18(15,16)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyJLKMGNYRQUYRSW-MNOVXSKESA-N
MW268.33 g/mol
LogP1.66
Rot. Bonds3

About cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 14692285) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID14692285
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namecis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](S(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C13H16O4S/c1-13(2)10(12(14)17-3)11(13)18(15,16)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyJLKMGNYRQUYRSW-MNOVXSKESA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate
CID 10891822
methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
CID 23158606
methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate
CID 125034659
methyl (3E)-2,2-dimethyl-3-(1-phenylethylidene)cyclopropane-1-carboxylate
CID 101184247
methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate
CID 57203916
[1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 102569320
[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124857146
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 14692285) is cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@H](S(=O)(=O)c2ccccc2)C1(C)C.
What is the InChIKey of cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is JLKMGNYRQUYRSW-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16O4S/c1-13(2)10(12(14)17-3)11(13)18(15,16)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3/t10-,11+/m1/s1.
What are the key properties of cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 14692285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).