1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene

C15H22O3S — CID 11781005

IUPAC1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
SMILESCO[C@@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-12-7-9-14(10-8-12)19(16,17)11-13-5-3-4-6-15(13)18-2/h7-10,13,15H,3-6,11H2,1-2H3/t13-,15-/m1/s1
InChIKeyRDZUKVIPVGEVSX-UKRRQHHQSA-N
MW282.40 g/mol
LogP2.97
Rot. Bonds4

About 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene

1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene (PubChem CID 11781005) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
PubChem CID11781005
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
SMILESCO[C@@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-12-7-9-14(10-8-12)19(16,17)11-13-5-3-4-6-15(13)18-2/h7-10,13,15H,3-6,11H2,1-2H3/t13-,15-/m1/s1
InChIKeyRDZUKVIPVGEVSX-UKRRQHHQSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene (CID 11781005) is 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene is CO[C@@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene?
The InChIKey is RDZUKVIPVGEVSX-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H22O3S/c1-12-7-9-14(10-8-12)19(16,17)11-13-5-3-4-6-15(13)18-2/h7-10,13,15H,3-6,11H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene?
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene has a molecular weight of 282.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 11781005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).