bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium

C13H17NO3S — CID 87324307

IUPACbicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium
SMILESCc1cccc[nH+]1.O=S(=O)([O-])C1CC2C=CC1C2
InChIInChI=1S/C7H10O3S.C6H7N/c8-11(9,10)7-4-5-1-2-6(7)3-5;1-6-4-2-3-5-7-6/h1-2,5-7H,3-4H2,(H,8,9,10);2-5H,1H3
InChIKeyLJSMGYQDAJZRTK-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.31
Rot. Bonds1

About bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium

bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium (PubChem CID 87324307) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium
PubChem CID87324307
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium
SMILESCc1cccc[nH+]1.O=S(=O)([O-])C1CC2C=CC1C2
InChIInChI=1S/C7H10O3S.C6H7N/c8-11(9,10)7-4-5-1-2-6(7)3-5;1-6-4-2-3-5-7-6/h1-2,5-7H,3-4H2,(H,8,9,10);2-5H,1H3
InChIKeyLJSMGYQDAJZRTK-UHFFFAOYSA-N
XLogP1.31
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S)-N-benzylbicyclo[2.2.1]hept-5-ene-2-sulfonamide
CID 90661783
bicyclo[2.2.1]hept-5-ene-2-sulfonamide
CID 22094258
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 160907312
2-bicyclo[2.2.1]hept-5-enyl-dimethyl-phenylsilane
CID 23499933
5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene
CID 21426212
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylbenzenesulfonamide
CID 4680365
(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
CID 98052947
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98066243
2-(2-bicyclo[2.2.1]hept-5-enyl)isoindole-1,3-dione
CID 22573145
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline
CID 43789595

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium (CID 87324307) is bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium is Cc1cccc[nH+]1.O=S(=O)([O-])C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium?
The InChIKey is LJSMGYQDAJZRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S.C6H7N/c8-11(9,10)7-4-5-1-2-6(7)3-5;1-6-4-2-3-5-7-6/h1-2,5-7H,3-4H2,(H,8,9,10);2-5H,1H3.
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium?
bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium has a molecular weight of 267.35 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-sulfonate;2-methylpyridin-1-ium is sourced from PubChem (CID 87324307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).