2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate

C12H15O7S- — CID 58520265

IUPAC2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
SMILESCOC(=O)C1C2C=CC(C2)C1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H16O7S/c1-18-11(13)9-7-2-3-8(6-7)10(9)12(14)19-4-5-20(15,16)17/h2-3,7-10H,4-6H2,1H3,(H,15,16,17)/p-1
InChIKeyYMARLSJOVWOMQX-UHFFFAOYSA-M
MW303.31 g/mol
LogP-0.31
Rot. Bonds5

About 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate

2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate (PubChem CID 58520265) has the molecular formula C12H15O7S- and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
PubChem CID58520265
Molecular FormulaC12H15O7S-
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
SMILESCOC(=O)C1C2C=CC(C2)C1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H16O7S/c1-18-11(13)9-7-2-3-8(6-7)10(9)12(14)19-4-5-20(15,16)17/h2-3,7-10H,4-6H2,1H3,(H,15,16,17)/p-1
InChIKeyYMARLSJOVWOMQX-UHFFFAOYSA-M
XLogP-0.31
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
CID 140586122
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate?
The IUPAC name of 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate (CID 58520265) is 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate.
What is the SMILES notation for 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate?
The canonical SMILES for 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate is COC(=O)C1C2C=CC(C2)C1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate?
The InChIKey is YMARLSJOVWOMQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O7S/c1-18-11(13)9-7-2-3-8(6-7)10(9)12(14)19-4-5-20(15,16)17/h2-3,7-10H,4-6H2,1H3,(H,15,16,17)/p-1.
What are the key properties of 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate?
2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate has a molecular weight of 303.31 g/mol, XLogP of -0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 58520265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).