sodium phenylmethanesulfonate

C7H7NaO3S — CID 23668604

IUPACsodium phenylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccccc1.[Na+]
InChIInChI=1S/C7H8O3S.Na/c8-11(9,10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,8,9,10);/q;+1/p-1
InChIKeyYNBRSWNUNPAQOF-UHFFFAOYSA-M
MW194.19 g/mol
LogP-2.26
Rot. Bonds2

About sodium phenylmethanesulfonate

sodium phenylmethanesulfonate (PubChem CID 23668604) has the molecular formula C7H7NaO3S and a molecular weight of 194.19 g/mol. Its IUPAC name is sodium phenylmethanesulfonate.

Molecular Properties

Compound Namesodium phenylmethanesulfonate
PubChem CID23668604
Molecular FormulaC7H7NaO3S
Molecular Weight194.19 g/mol
Exact Mass194.00
IUPAC Namesodium phenylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccccc1.[Na+]
InChIInChI=1S/C7H8O3S.Na/c8-11(9,10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,8,9,10);/q;+1/p-1
InChIKeyYNBRSWNUNPAQOF-UHFFFAOYSA-M
XLogP-2.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 phenylmethanesulfonate?
The IUPAC name of sodium phenylmethanesulfonate (CID 23668604) is sodium phenylmethanesulfonate.
What is the SMILES notation for sodium phenylmethanesulfonate?
The canonical SMILES for sodium phenylmethanesulfonate is O=S(=O)([O-])Cc1ccccc1.[Na+].
What is the InChIKey of sodium phenylmethanesulfonate?
The InChIKey is YNBRSWNUNPAQOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.Na/c8-11(9,10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium phenylmethanesulfonate?
sodium phenylmethanesulfonate has a molecular weight of 194.19 g/mol, XLogP of -2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium phenylmethanesulfonate is sourced from PubChem (CID 23668604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).