phenylmethanesulfinic acid

C7H8O2S — CID 3311411

IUPACphenylmethanesulfinic acid
SMILESO=S(O)Cc1ccccc1
InChIInChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)
InChIKeyNVSONFIVLCXXDH-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.41
Rot. Bonds2

About phenylmethanesulfinic acid

phenylmethanesulfinic acid (PubChem CID 3311411) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is phenylmethanesulfinic acid.

Molecular Properties

Compound Namephenylmethanesulfinic acid
PubChem CID3311411
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Namephenylmethanesulfinic acid
SMILESO=S(O)Cc1ccccc1
InChIInChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)
InChIKeyNVSONFIVLCXXDH-UHFFFAOYSA-N
XLogP1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylmethanesulfinic acid?
The IUPAC name of phenylmethanesulfinic acid (CID 3311411) is phenylmethanesulfinic acid.
What is the SMILES notation for phenylmethanesulfinic acid?
The canonical SMILES for phenylmethanesulfinic acid is O=S(O)Cc1ccccc1.
What is the InChIKey of phenylmethanesulfinic acid?
The InChIKey is NVSONFIVLCXXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9).
What are the key properties of phenylmethanesulfinic acid?
phenylmethanesulfinic acid has a molecular weight of 156.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanesulfinic acid is sourced from PubChem (CID 3311411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).