(6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one

C14H16O4S — CID 50936974

IUPAC(6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
SMILESO=C1CC[C@@]2(O)C(C1)C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-11-6-7-14(16)10(8-11)9-13(14)19(17,18)12-4-2-1-3-5-12/h1-5,10,13,16H,6-9H2/t10?,13-,14+/m0/s1
InChIKeyNMGNWGPHCARKJZ-INPHSSGZSA-N
MW280.34 g/mol
LogP1.33
Rot. Bonds2

About (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one

(6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one (PubChem CID 50936974) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one.

Molecular Properties

Compound Name(6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
PubChem CID50936974
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
SMILESO=C1CC[C@@]2(O)C(C1)C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-11-6-7-14(16)10(8-11)9-13(14)19(17,18)12-4-2-1-3-5-12/h1-5,10,13,16H,6-9H2/t10?,13-,14+/m0/s1
InChIKeyNMGNWGPHCARKJZ-INPHSSGZSA-N
XLogP1.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S,8S)-8-[(R)-phenylsulfinyl]bicyclo[4.2.0]octan-1-ol
CID 10911957
(1R,6S,8S)-8-(benzenesulfinyl)bicyclo[4.2.0]octan-1-ol
CID 101172794
(1R,6S,8R)-8-(4-methylphenyl)sulfonylbicyclo[4.2.0]octan-1-ol
CID 101348860
(1RS,2RS,6SR,8SR)-2-Methyl-8-(phenylsulfonyl)bicyclo[4.2.0]octan-1-ol
CID 102466198
(1RS,2SR,6SR,8SR)-2,6-Dimethyl-8-(phenylsulfonyl)bicyclo[4.2.0]octan-1-ol
CID 102466200
(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
CID 102466204
2-(Benzenesulfonyl)-1-cyclohexyl-2-hydroxyethanone
CID 134935869
(1R,6S,8R)-8-(benzenesulfinyl)bicyclo[4.2.0]octan-1-ol
CID 101172793
2-(Benzenesulfonyl)-2-cyclohexylacetic acid
CID 82933985
1-(Benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid
CID 86036072
2-(Benzenesulfonyl)-2-(3-oxocyclohexyl)acetic acid
CID 142757652
2-(Benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 4737621

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
The IUPAC name of (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one (CID 50936974) is (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one.
What is the SMILES notation for (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
The canonical SMILES for (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one is O=C1CC[C@@]2(O)C(C1)C[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
The InChIKey is NMGNWGPHCARKJZ-INPHSSGZSA-N. The full InChI is InChI=1S/C14H16O4S/c15-11-6-7-14(16)10(8-11)9-13(14)19(17,18)12-4-2-1-3-5-12/h1-5,10,13,16H,6-9H2/t10?,13-,14+/m0/s1.
What are the key properties of (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
(6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one has a molecular weight of 280.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one is sourced from PubChem (CID 50936974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).