4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid

C13H14O6S — CID 164731974

IUPAC4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1CC2CCC1O2
InChIInChI=1S/C13H14O6S/c14-13(11-7-9-3-6-12(11)18-9)19-8-1-4-10(5-2-8)20(15,16)17/h1-2,4-5,9,11-12H,3,6-7H2,(H,15,16,17)
InChIKeyNHXKVYZJYIICIP-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.41
Rot. Bonds3

About 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid

4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid (PubChem CID 164731974) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid
PubChem CID164731974
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Name4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1CC2CCC1O2
InChIInChI=1S/C13H14O6S/c14-13(11-7-9-3-6-12(11)18-9)19-8-1-4-10(5-2-8)20(15,16)17/h1-2,4-5,9,11-12H,3,6-7H2,(H,15,16,17)
InChIKeyNHXKVYZJYIICIP-UHFFFAOYSA-N
XLogP1.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid 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 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid?
The IUPAC name of 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid (CID 164731974) is 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)cc1)C1CC2CCC1O2.
What is the InChIKey of 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid?
The InChIKey is NHXKVYZJYIICIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S/c14-13(11-7-9-3-6-12(11)18-9)19-8-1-4-10(5-2-8)20(15,16)17/h1-2,4-5,9,11-12H,3,6-7H2,(H,15,16,17).
What are the key properties of 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid?
4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid has a molecular weight of 298.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonic acid is sourced from PubChem (CID 164731974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).