trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one

C16H22O3S — CID 101223013

IUPACtrans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@H](CS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C16H22O3S/c1-12(2)15-9-8-13(10-16(15)17)11-20(18,19)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyORKWNNKSIDWMBT-DZGCQCFKSA-N
MW294.42 g/mol
LogP3.10
Rot. Bonds4

About trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one

trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one (PubChem CID 101223013) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one
PubChem CID101223013
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nametrans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@H](CS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C16H22O3S/c1-12(2)15-9-8-13(10-16(15)17)11-20(18,19)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyORKWNNKSIDWMBT-DZGCQCFKSA-N
XLogP3.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
CID 101223012
(3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid
CID 146223135
(4R)-4-(benzenesulfonylmethyl)azetidin-2-one
CID 139898279
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
(2S,4R)-2-(benzenesulfonylmethyl)-4-propan-2-yloxolane
CID 102328371
(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol
CID 90365866
4-[2-(benzenesulfonyl)ethyl]-1-propan-2-ylpiperidine
CID 18342648
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 26447
2-(benzenesulfonylmethyl)thiirane
CID 15921047
N-[1-(benzenesulfonyl)propan-2-yl]cyclopropanamine
CID 115903384
1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine
CID 158085168

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one (CID 101223013) is trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one is CC(C)[C@H]1CC[C@H](CS(=O)(=O)c2ccccc2)CC1=O.
What is the InChIKey of trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one?
The InChIKey is ORKWNNKSIDWMBT-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12(2)15-9-8-13(10-16(15)17)11-20(18,19)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one?
trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one has a molecular weight of 294.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-5-(benzenesulfonylmethyl)-2-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 101223013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).