sodium 2-(hydroxymethyl)benzenesulfonate

C7H7NaO4S — CID 23677628

IUPACsodium 2-(hydroxymethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1CO.[Na+]
InChIInChI=1S/C7H8O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-4,8H,5H2,(H,9,10,11);/q;+1/p-1
InChIKeyYQHYMJUDNVWBJN-UHFFFAOYSA-M
MW210.19 g/mol
LogP-2.91
Rot. Bonds2

About sodium 2-(hydroxymethyl)benzenesulfonate

sodium 2-(hydroxymethyl)benzenesulfonate (PubChem CID 23677628) has the molecular formula C7H7NaO4S and a molecular weight of 210.19 g/mol. Its IUPAC name is sodium 2-(hydroxymethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(hydroxymethyl)benzenesulfonate
PubChem CID23677628
Molecular FormulaC7H7NaO4S
Molecular Weight210.19 g/mol
Exact Mass210.00
IUPAC Namesodium 2-(hydroxymethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1CO.[Na+]
InChIInChI=1S/C7H8O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-4,8H,5H2,(H,9,10,11);/q;+1/p-1
InChIKeyYQHYMJUDNVWBJN-UHFFFAOYSA-M
XLogP-2.91
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)benzenesulfonate?
The IUPAC name of sodium 2-(hydroxymethyl)benzenesulfonate (CID 23677628) is sodium 2-(hydroxymethyl)benzenesulfonate.
What is the SMILES notation for sodium 2-(hydroxymethyl)benzenesulfonate?
The canonical SMILES for sodium 2-(hydroxymethyl)benzenesulfonate is O=S(=O)([O-])c1ccccc1CO.[Na+].
What is the InChIKey of sodium 2-(hydroxymethyl)benzenesulfonate?
The InChIKey is YQHYMJUDNVWBJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-4,8H,5H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(hydroxymethyl)benzenesulfonate?
sodium 2-(hydroxymethyl)benzenesulfonate has a molecular weight of 210.19 g/mol, XLogP of -2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(hydroxymethyl)benzenesulfonate is sourced from PubChem (CID 23677628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).