sodium 2-benzoyloxy-1-hydroxyethanesulfonate

C9H9NaO6S — CID 165360402

IUPACsodium 2-benzoyloxy-1-hydroxyethanesulfonate
SMILESO=C(OCC(O)S(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C9H10O6S.Na/c10-8(16(12,13)14)6-15-9(11)7-4-2-1-3-5-7;/h1-5,8,10H,6H2,(H,12,13,14);/q;+1/p-1
InChIKeyIYXFXMSFGUXYCK-UHFFFAOYSA-M
MW268.22 g/mol
LogP-3.29
Rot. Bonds4

About sodium 2-benzoyloxy-1-hydroxyethanesulfonate

sodium 2-benzoyloxy-1-hydroxyethanesulfonate (PubChem CID 165360402) has the molecular formula C9H9NaO6S and a molecular weight of 268.22 g/mol. Its IUPAC name is sodium 2-benzoyloxy-1-hydroxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-benzoyloxy-1-hydroxyethanesulfonate
PubChem CID165360402
Molecular FormulaC9H9NaO6S
Molecular Weight268.22 g/mol
Exact Mass268.00
IUPAC Namesodium 2-benzoyloxy-1-hydroxyethanesulfonate
SMILESO=C(OCC(O)S(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C9H10O6S.Na/c10-8(16(12,13)14)6-15-9(11)7-4-2-1-3-5-7;/h1-5,8,10H,6H2,(H,12,13,14);/q;+1/p-1
InChIKeyIYXFXMSFGUXYCK-UHFFFAOYSA-M
XLogP-3.29
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-benzoyloxy-1-hydroxyethanesulfonate?
The IUPAC name of sodium 2-benzoyloxy-1-hydroxyethanesulfonate (CID 165360402) is sodium 2-benzoyloxy-1-hydroxyethanesulfonate.
What is the SMILES notation for sodium 2-benzoyloxy-1-hydroxyethanesulfonate?
The canonical SMILES for sodium 2-benzoyloxy-1-hydroxyethanesulfonate is O=C(OCC(O)S(=O)(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 2-benzoyloxy-1-hydroxyethanesulfonate?
The InChIKey is IYXFXMSFGUXYCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O6S.Na/c10-8(16(12,13)14)6-15-9(11)7-4-2-1-3-5-7;/h1-5,8,10H,6H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-benzoyloxy-1-hydroxyethanesulfonate?
sodium 2-benzoyloxy-1-hydroxyethanesulfonate has a molecular weight of 268.22 g/mol, XLogP of -3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-benzoyloxy-1-hydroxyethanesulfonate is sourced from PubChem (CID 165360402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).