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

C13H13O6S- — CID 164731973

IUPAC4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
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)/p-1
InChIKeyNHXKVYZJYIICIP-UHFFFAOYSA-M
MW297.31 g/mol
LogP1.06
Rot. Bonds3

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

4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate (PubChem CID 164731973) has the molecular formula C13H13O6S- and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate.

Molecular Properties

Compound Name4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
PubChem CID164731973
Molecular FormulaC13H13O6S-
Molecular Weight297.31 g/mol
Exact Mass297.04
IUPAC Name4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
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)/p-1
InChIKeyNHXKVYZJYIICIP-UHFFFAOYSA-M
XLogP1.06
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
The IUPAC name of 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate (CID 164731973) is 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate.
What is the SMILES notation for 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
The canonical SMILES for 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])cc1)C1CC2CCC1O2.
What is the InChIKey of 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
The InChIKey is NHXKVYZJYIICIP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate has a molecular weight of 297.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate is sourced from PubChem (CID 164731973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).