[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate

C14H16O3S — CID 94037460

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C14H16O3S/c1-10-2-6-13(7-3-10)18(15,16)17-14-9-11-4-5-12(14)8-11/h2-7,11-12,14H,8-9H2,1H3/t11-,12+,14+/m1/s1
InChIKeyKJXWUOSFKJBGMD-DYEKYZERSA-N
MW264.35 g/mol
LogP2.66
Rot. Bonds3

About [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate (PubChem CID 94037460) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
PubChem CID94037460
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C14H16O3S/c1-10-2-6-13(7-3-10)18(15,16)17-14-9-11-4-5-12(14)8-11/h2-7,11-12,14H,8-9H2,1H3/t11-,12+,14+/m1/s1
InChIKeyKJXWUOSFKJBGMD-DYEKYZERSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
CID 12536934
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate (CID 94037460) is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate?
The InChIKey is KJXWUOSFKJBGMD-DYEKYZERSA-N. The full InChI is InChI=1S/C14H16O3S/c1-10-2-6-13(7-3-10)18(15,16)17-14-9-11-4-5-12(14)8-11/h2-7,11-12,14H,8-9H2,1H3/t11-,12+,14+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate?
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate has a molecular weight of 264.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 94037460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).