(2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane

C14H18O2S — CID 14320221

IUPAC(2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane
SMILESCc1ccc(S(=O)(=O)C23[C@H](C)C2(C)[C@@H]3C)cc1
InChIInChI=1S/C14H18O2S/c1-9-5-7-12(8-6-9)17(15,16)14-10(2)13(14,4)11(14)3/h5-8,10-11H,1-4H3/t10-,11+,13?,14?
InChIKeyXYJMPJLFSTZOES-WHCAJBEMSA-N
MW250.36 g/mol
LogP2.81
Rot. Bonds2

About (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane

(2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane (PubChem CID 14320221) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane.

Molecular Properties

Compound Name(2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane
PubChem CID14320221
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane
SMILESCc1ccc(S(=O)(=O)C23[C@H](C)C2(C)[C@@H]3C)cc1
InChIInChI=1S/C14H18O2S/c1-9-5-7-12(8-6-9)17(15,16)14-10(2)13(14,4)11(14)3/h5-8,10-11H,1-4H3/t10-,11+,13?,14?
InChIKeyXYJMPJLFSTZOES-WHCAJBEMSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[(1S,2S,3S)-2-methyl-1,3-bis(methylsulfanyl)cyclopropyl]sulfonylbenzene
CID 138978839
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
(4-methylphenyl)sulfonyl sulfate
CID 23103740
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane?
The IUPAC name of (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane (CID 14320221) is (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane.
What is the SMILES notation for (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane?
The canonical SMILES for (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane is Cc1ccc(S(=O)(=O)C23[C@H](C)C2(C)[C@@H]3C)cc1.
What is the InChIKey of (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane?
The InChIKey is XYJMPJLFSTZOES-WHCAJBEMSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9-5-7-12(8-6-9)17(15,16)14-10(2)13(14,4)11(14)3/h5-8,10-11H,1-4H3/t10-,11+,13?,14?.
What are the key properties of (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane?
(2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane has a molecular weight of 250.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane is sourced from PubChem (CID 14320221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).