(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one

C11H10O4S — CID 11791241

IUPAC(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@H]2C[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10O4S/c12-10-11(6-8(11)7-15-10)16(13,14)9-4-2-1-3-5-9/h1-5,8H,6-7H2/t8-,11+/m1/s1
InChIKeyGECNRSTUNRQQBC-KCJUWKMLSA-N
MW238.26 g/mol
LogP0.78
Rot. Bonds2

About (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11791241) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11791241
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@H]2C[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10O4S/c12-10-11(6-8(11)7-15-10)16(13,14)9-4-2-1-3-5-9/h1-5,8H,6-7H2/t8-,11+/m1/s1
InChIKeyGECNRSTUNRQQBC-KCJUWKMLSA-N
XLogP0.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
4-(Benzenesulfonyl)oxane-4-carboxylic acid
CID 43519389
cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638
trans-ethyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902640
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013129
trans-ethyl (1R,2S)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013130
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
Cyclopropanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CID 93518

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 11791241) is (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one is O=C1OC[C@H]2C[C@@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is GECNRSTUNRQQBC-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H10O4S/c12-10-11(6-8(11)7-15-10)16(13,14)9-4-2-1-3-5-9/h1-5,8H,6-7H2/t8-,11+/m1/s1.
What are the key properties of (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 238.26 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11791241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).