(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C15H18O3S — CID 11087103

IUPAC(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@@H]3CC(=O)[C@H]2C3)cc1
InChIInChI=1S/C15H18O3S/c1-10-2-4-13(5-3-10)19(17,18)9-12-6-11-7-14(12)15(16)8-11/h2-5,11-12,14H,6-9H2,1H3/t11-,12-,14-/m0/s1
InChIKeyDJHQOSWNPCUGDF-OBJOEFQTSA-N
MW278.37 g/mol
LogP2.38
Rot. Bonds3

About (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 11087103) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID11087103
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@@H]3CC(=O)[C@H]2C3)cc1
InChIInChI=1S/C15H18O3S/c1-10-2-4-13(5-3-10)19(17,18)9-12-6-11-7-14(12)15(16)8-11/h2-5,11-12,14H,6-9H2,1H3/t11-,12-,14-/m0/s1
InChIKeyDJHQOSWNPCUGDF-OBJOEFQTSA-N
XLogP2.38
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 101385436
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
CID 131848305
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
CID 160872668
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 11087103) is (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is Cc1ccc(S(=O)(=O)C[C@@H]2C[C@@H]3CC(=O)[C@H]2C3)cc1.
What is the InChIKey of (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is DJHQOSWNPCUGDF-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H18O3S/c1-10-2-4-13(5-3-10)19(17,18)9-12-6-11-7-14(12)15(16)8-11/h2-5,11-12,14H,6-9H2,1H3/t11-,12-,14-/m0/s1.
What are the key properties of (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 278.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11087103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).