sodium (2-formylphenyl)-hydroxymethanesulfonate

C8H7NaO5S — CID 20781442

IUPACsodium (2-formylphenyl)-hydroxymethanesulfonate
SMILESO=Cc1ccccc1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O5S.Na/c9-5-6-3-1-2-4-7(6)8(10)14(11,12)13;/h1-5,8,10H,(H,11,12,13);/q;+1/p-1
InChIKeyHCOZKAWZVHVHHU-UHFFFAOYSA-M
MW238.20 g/mol
LogP-2.96
Rot. Bonds3

About sodium (2-formylphenyl)-hydroxymethanesulfonate

sodium (2-formylphenyl)-hydroxymethanesulfonate (PubChem CID 20781442) has the molecular formula C8H7NaO5S and a molecular weight of 238.20 g/mol. Its IUPAC name is sodium (2-formylphenyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (2-formylphenyl)-hydroxymethanesulfonate
PubChem CID20781442
Molecular FormulaC8H7NaO5S
Molecular Weight238.20 g/mol
Exact Mass237.99
IUPAC Namesodium (2-formylphenyl)-hydroxymethanesulfonate
SMILESO=Cc1ccccc1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O5S.Na/c9-5-6-3-1-2-4-7(6)8(10)14(11,12)13;/h1-5,8,10H,(H,11,12,13);/q;+1/p-1
InChIKeyHCOZKAWZVHVHHU-UHFFFAOYSA-M
XLogP-2.96
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2-formylphenyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (2-formylphenyl)-hydroxymethanesulfonate (CID 20781442) is sodium (2-formylphenyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (2-formylphenyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (2-formylphenyl)-hydroxymethanesulfonate is O=Cc1ccccc1C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2-formylphenyl)-hydroxymethanesulfonate?
The InChIKey is HCOZKAWZVHVHHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5S.Na/c9-5-6-3-1-2-4-7(6)8(10)14(11,12)13;/h1-5,8,10H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (2-formylphenyl)-hydroxymethanesulfonate?
sodium (2-formylphenyl)-hydroxymethanesulfonate has a molecular weight of 238.20 g/mol, XLogP of -2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-formylphenyl)-hydroxymethanesulfonate is sourced from PubChem (CID 20781442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).