(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene

C14H14O2S — CID 100975034

IUPAC(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
SMILESC=C1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14O2S/c1-10-11-7-8-12(9-11)14(10)17(15,16)13-5-3-2-4-6-13/h2-8,11-12,14H,1,9H2/t11-,12+,14+/m0/s1
InChIKeyGMAZXQBTPSRDSN-OUCADQQQSA-N
MW246.33 g/mol
LogP2.59
Rot. Bonds2

About (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene

(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene (PubChem CID 100975034) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
PubChem CID100975034
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
SMILESC=C1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14O2S/c1-10-11-7-8-12(9-11)14(10)17(15,16)13-5-3-2-4-6-13/h2-8,11-12,14H,1,9H2/t11-,12+,14+/m0/s1
InChIKeyGMAZXQBTPSRDSN-OUCADQQQSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol
CID 131863859
(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol
CID 71025902
(2S,3R,4R)-2-(benzenesulfonyl)-3,4-dihydroxycyclopentan-1-one
CID 101269410
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(1S,2R,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
CID 100975039
(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
CID 100975041
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]
CID 15091932
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(3-methyl-5-methylidenecyclohex-3-en-1-yl)sulfonylbenzene
CID 164999855

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene (CID 100975034) is (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene is C=C1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene?
The InChIKey is GMAZXQBTPSRDSN-OUCADQQQSA-N. The full InChI is InChI=1S/C14H14O2S/c1-10-11-7-8-12(9-11)14(10)17(15,16)13-5-3-2-4-6-13/h2-8,11-12,14H,1,9H2/t11-,12+,14+/m0/s1.
What are the key properties of (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene?
(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene has a molecular weight of 246.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 100975034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).