(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

C13H11NO3S — CID 10869044

IUPAC(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#C[C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H11NO3S/c14-8-10-11-6-7-12(17-11)13(10)18(15,16)9-4-2-1-3-5-9/h1-7,10-13H/t10-,11-,12+,13+/m1/s1
InChIKeyGTOCVLOWOAYXBR-NDBYEHHHSA-N
MW261.30 g/mol
LogP1.31
Rot. Bonds2

About (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 10869044) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID10869044
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#C[C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H11NO3S/c14-8-10-11-6-7-12(17-11)13(10)18(15,16)9-4-2-1-3-5-9/h1-7,10-13H/t10-,11-,12+,13+/m1/s1
InChIKeyGTOCVLOWOAYXBR-NDBYEHHHSA-N
XLogP1.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
2-(benzenesulfonyl)cyclohexane-1-carbonitrile
CID 64690352
7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 86729363
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570871
(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
CID 125034103
9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102257079
cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile
CID 11139961
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
(2S,5S)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 134986313
9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 74340992

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 10869044) is (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is N#C[C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is GTOCVLOWOAYXBR-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H11NO3S/c14-8-10-11-6-7-12(17-11)13(10)18(15,16)9-4-2-1-3-5-9/h1-7,10-13H/t10-,11-,12+,13+/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 10869044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).