2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate

C10H13O5S- — CID 140586122

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])C1CC2C=CC1C2
InChIInChI=1S/C10H14O5S/c11-10(15-3-4-16(12,13)14)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,12,13,14)/p-1
InChIKeyOKISDQMXHZDOPP-UHFFFAOYSA-M
MW245.28 g/mol
LogP0.29
Rot. Bonds4

About 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate

2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate (PubChem CID 140586122) has the molecular formula C10H13O5S- and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
PubChem CID140586122
Molecular FormulaC10H13O5S-
Molecular Weight245.28 g/mol
Exact Mass245.05
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])C1CC2C=CC1C2
InChIInChI=1S/C10H14O5S/c11-10(15-3-4-16(12,13)14)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,12,13,14)/p-1
InChIKeyOKISDQMXHZDOPP-UHFFFAOYSA-M
XLogP0.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate (CID 140586122) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate is O=C(OCCS(=O)(=O)[O-])C1CC2C=CC1C2.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate?
The InChIKey is OKISDQMXHZDOPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O5S/c11-10(15-3-4-16(12,13)14)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,12,13,14)/p-1.
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate has a molecular weight of 245.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate is sourced from PubChem (CID 140586122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).