[(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene

C14H18O3S — CID 23631045

IUPAC[(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccccc2)C[C@@H](C)C1
InChIInChI=1S/C14H18O3S/c1-11-8-12(17-2)10-14(9-11)18(15,16)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyBSKHKRGVSQMVGK-NWDGAFQWSA-N
MW266.36 g/mol
LogP2.79
Rot. Bonds3

About [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene

[(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene (PubChem CID 23631045) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene
PubChem CID23631045
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name[(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccccc2)C[C@@H](C)C1
InChIInChI=1S/C14H18O3S/c1-11-8-12(17-2)10-14(9-11)18(15,16)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyBSKHKRGVSQMVGK-NWDGAFQWSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene?
The IUPAC name of [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene (CID 23631045) is [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene.
What is the SMILES notation for [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene?
The canonical SMILES for [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene is CO[C@H]1C=C(S(=O)(=O)c2ccccc2)C[C@@H](C)C1.
What is the InChIKey of [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene?
The InChIKey is BSKHKRGVSQMVGK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11-8-12(17-2)10-14(9-11)18(15,16)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene?
[(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene has a molecular weight of 266.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-methoxy-5-methylcyclohexen-1-yl]sulfonylbenzene is sourced from PubChem (CID 23631045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).