3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid

C13H18F2O4S — CID 91012399

IUPAC3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid
SMILESC=CC(F)(C1CC2CC1CC2O)C(F)(C=C)S(=O)(=O)O
InChIInChI=1S/C13H18F2O4S/c1-3-12(14,13(15,4-2)20(17,18)19)10-6-9-5-8(10)7-11(9)16/h3-4,8-11,16H,1-2,5-7H2,(H,17,18,19)
InChIKeyOBMBGVGVWHUVFQ-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.03
Rot. Bonds5

About 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid

3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid (PubChem CID 91012399) has the molecular formula C13H18F2O4S and a molecular weight of 308.35 g/mol. Its IUPAC name is 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid.

Molecular Properties

Compound Name3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid
PubChem CID91012399
Molecular FormulaC13H18F2O4S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid
SMILESC=CC(F)(C1CC2CC1CC2O)C(F)(C=C)S(=O)(=O)O
InChIInChI=1S/C13H18F2O4S/c1-3-12(14,13(15,4-2)20(17,18)19)10-6-9-5-8(10)7-11(9)16/h3-4,8-11,16H,1-2,5-7H2,(H,17,18,19)
InChIKeyOBMBGVGVWHUVFQ-UHFFFAOYSA-N
XLogP2.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid?
The IUPAC name of 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid (CID 91012399) is 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid.
What is the SMILES notation for 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid?
The canonical SMILES for 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid is C=CC(F)(C1CC2CC1CC2O)C(F)(C=C)S(=O)(=O)O.
What is the InChIKey of 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid?
The InChIKey is OBMBGVGVWHUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4S/c1-3-12(14,13(15,4-2)20(17,18)19)10-6-9-5-8(10)7-11(9)16/h3-4,8-11,16H,1-2,5-7H2,(H,17,18,19).
What are the key properties of 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid?
3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid has a molecular weight of 308.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-4-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)hexa-1,5-diene-3-sulfonic acid is sourced from PubChem (CID 91012399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).