sodium 4-benzoyloxybenzenesulfonate

C13H9NaO5S — CID 23675113

IUPACsodium 4-benzoyloxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C13H10O5S.Na/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1
InChIKeyOVONNAXAHAIEDF-UHFFFAOYSA-M
MW300.27 g/mol
LogP-1.19
Rot. Bonds3

About sodium 4-benzoyloxybenzenesulfonate

sodium 4-benzoyloxybenzenesulfonate (PubChem CID 23675113) has the molecular formula C13H9NaO5S and a molecular weight of 300.27 g/mol. Its IUPAC name is sodium 4-benzoyloxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-benzoyloxybenzenesulfonate
PubChem CID23675113
Molecular FormulaC13H9NaO5S
Molecular Weight300.27 g/mol
Exact Mass300.01
IUPAC Namesodium 4-benzoyloxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C13H10O5S.Na/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1
InChIKeyOVONNAXAHAIEDF-UHFFFAOYSA-M
XLogP-1.19
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 sodium 4-benzoyloxybenzenesulfonate?
The IUPAC name of sodium 4-benzoyloxybenzenesulfonate (CID 23675113) is sodium 4-benzoyloxybenzenesulfonate.
What is the SMILES notation for sodium 4-benzoyloxybenzenesulfonate?
The canonical SMILES for sodium 4-benzoyloxybenzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 4-benzoyloxybenzenesulfonate?
The InChIKey is OVONNAXAHAIEDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O5S.Na/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4-benzoyloxybenzenesulfonate?
sodium 4-benzoyloxybenzenesulfonate has a molecular weight of 300.27 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-benzoyloxybenzenesulfonate is sourced from PubChem (CID 23675113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).