(1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one

C13H14O3S — CID 71446093

IUPAC(1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
SMILESCc1cccc(S(=O)(=O)[C@]23C[C@H]2CCC3=O)c1
InChIInChI=1S/C13H14O3S/c1-9-3-2-4-11(7-9)17(15,16)13-8-10(13)5-6-12(13)14/h2-4,7,10H,5-6,8H2,1H3/t10-,13-/m1/s1
InChIKeyLDMNIKQFYCTEBH-ZWNOBZJWSA-N
MW250.32 g/mol
LogP1.89
Rot. Bonds2

About (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one

(1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one (PubChem CID 71446093) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
PubChem CID71446093
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
SMILESCc1cccc(S(=O)(=O)[C@]23C[C@H]2CCC3=O)c1
InChIInChI=1S/C13H14O3S/c1-9-3-2-4-11(7-9)17(15,16)13-8-10(13)5-6-12(13)14/h2-4,7,10H,5-6,8H2,1H3/t10-,13-/m1/s1
InChIKeyLDMNIKQFYCTEBH-ZWNOBZJWSA-N
XLogP1.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-methylphenyl)sulfonylcyclopropyl]methanol
CID 115035637
3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 139027234
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
4,4-dimethyl-2-(3-methylphenyl)sulfonylcyclohexan-1-ol
CID 106585290
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile
CID 117037571
sodium 3-methylbenzenesulfonate
CID 23684709
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
N-cyclooctyl-3-methylbenzenesulfonamide
CID 2497018

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one (CID 71446093) is (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one is Cc1cccc(S(=O)(=O)[C@]23C[C@H]2CCC3=O)c1.
What is the InChIKey of (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The InChIKey is LDMNIKQFYCTEBH-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H14O3S/c1-9-3-2-4-11(7-9)17(15,16)13-8-10(13)5-6-12(13)14/h2-4,7,10H,5-6,8H2,1H3/t10-,13-/m1/s1.
What are the key properties of (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
(1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one has a molecular weight of 250.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-(3-methylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 71446093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).