trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one

C14H18O3S — CID 101223012

IUPACtrans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
SMILESC[C@H]1CC[C@H](CS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C14H18O3S/c1-11-7-8-12(9-14(11)15)10-18(16,17)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-,12-/m0/s1
InChIKeyIYYJSGPXCGHOEF-RYUDHWBXSA-N
MW266.36 g/mol
LogP2.47
Rot. Bonds3

About trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one

trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one (PubChem CID 101223012) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
PubChem CID101223012
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nametrans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
SMILESC[C@H]1CC[C@H](CS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C14H18O3S/c1-11-7-8-12(9-14(11)15)10-18(16,17)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-,12-/m0/s1
InChIKeyIYYJSGPXCGHOEF-RYUDHWBXSA-N
XLogP2.47
TPSA51.21 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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one (CID 101223012) is trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one is C[C@H]1CC[C@H](CS(=O)(=O)c2ccccc2)CC1=O.
What is the InChIKey of trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one?
The InChIKey is IYYJSGPXCGHOEF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11-7-8-12(9-14(11)15)10-18(16,17)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one?
trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one has a molecular weight of 266.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one is sourced from PubChem (CID 101223012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).