[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol

C18H20O3S — CID 124858397

IUPAC[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
SMILESCc1ccc([C@@H]2[C@@H](CO)[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O3S/c1-12-3-7-14(8-4-12)17-16(11-19)18(17)22(20,21)15-9-5-13(2)6-10-15/h3-10,16-19H,11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyOFPTXVRIANHEFN-KZNAEPCWSA-N
MW316.42 g/mol
LogP2.85
Rot. Bonds4

About [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol

[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol (PubChem CID 124858397) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
PubChem CID124858397
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
SMILESCc1ccc([C@@H]2[C@@H](CO)[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O3S/c1-12-3-7-14(8-4-12)17-16(11-19)18(17)22(20,21)15-9-5-13(2)6-10-15/h3-10,16-19H,11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyOFPTXVRIANHEFN-KZNAEPCWSA-N
XLogP2.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102570681
[(1R,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124858614
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124858189
[(1R,2S,3R)-2-(benzenesulfonyl)-3-phenylcyclopropyl]methanol
CID 99722754
[(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124745204
(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 124745935
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 124858670
1-methyl-4-(2-methyl-3-phenylcyclopropyl)sulfonylbenzene
CID 70867631
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
[(1S,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 124746466
(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol
CID 23726357
[(2R)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 99999694

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
The IUPAC name of [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol (CID 124858397) is [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol.
What is the SMILES notation for [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
The canonical SMILES for [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol is Cc1ccc([C@@H]2[C@@H](CO)[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
The InChIKey is OFPTXVRIANHEFN-KZNAEPCWSA-N. The full InChI is InChI=1S/C18H20O3S/c1-12-3-7-14(8-4-12)17-16(11-19)18(17)22(20,21)15-9-5-13(2)6-10-15/h3-10,16-19H,11H2,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol?
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol has a molecular weight of 316.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol is sourced from PubChem (CID 124858397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).