phenylmethanesulfonic acid

C7H8O3S — CID 7532

IUPACphenylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKeyNIXKBAZVOQAHGC-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.07
Rot. Bonds2

About phenylmethanesulfonic acid

phenylmethanesulfonic acid (PubChem CID 7532) has the molecular formula C7H8O3S and a molecular weight of 172.21 g/mol. Its IUPAC name is phenylmethanesulfonic acid.

Molecular Properties

Compound Namephenylmethanesulfonic acid
PubChem CID7532
Molecular FormulaC7H8O3S
Molecular Weight172.21 g/mol
Exact Mass172.02
IUPAC Namephenylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKeyNIXKBAZVOQAHGC-UHFFFAOYSA-N
XLogP1.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 phenylmethanesulfonic acid?
The IUPAC name of phenylmethanesulfonic acid (CID 7532) is phenylmethanesulfonic acid.
What is the SMILES notation for phenylmethanesulfonic acid?
The canonical SMILES for phenylmethanesulfonic acid is O=S(=O)(O)Cc1ccccc1.
What is the InChIKey of phenylmethanesulfonic acid?
The InChIKey is NIXKBAZVOQAHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10).
What are the key properties of phenylmethanesulfonic acid?
phenylmethanesulfonic acid has a molecular weight of 172.21 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanesulfonic acid is sourced from PubChem (CID 7532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).