(4-sulfanylphenyl)methanesulfinate

C7H7O2S2- — CID 174470893

IUPAC(4-sulfanylphenyl)methanesulfinate
SMILESO=S([O-])Cc1ccc(S)cc1
InChIInChI=1S/C7H8O2S2/c8-11(9)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H,8,9)/p-1
InChIKeyVEUZBPSVGSMQQG-UHFFFAOYSA-M
MW187.27 g/mol
LogP1.35
Rot. Bonds2

About (4-sulfanylphenyl)methanesulfinate

(4-sulfanylphenyl)methanesulfinate (PubChem CID 174470893) has the molecular formula C7H7O2S2- and a molecular weight of 187.27 g/mol. Its IUPAC name is (4-sulfanylphenyl)methanesulfinate.

Molecular Properties

Compound Name(4-sulfanylphenyl)methanesulfinate
PubChem CID174470893
Molecular FormulaC7H7O2S2-
Molecular Weight187.27 g/mol
Exact Mass186.99
IUPAC Name(4-sulfanylphenyl)methanesulfinate
SMILESO=S([O-])Cc1ccc(S)cc1
InChIInChI=1S/C7H8O2S2/c8-11(9)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H,8,9)/p-1
InChIKeyVEUZBPSVGSMQQG-UHFFFAOYSA-M
XLogP1.35
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;phenylmethanesulfinate
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(4-ethenylphenyl)methanesulfinate
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thiophen-3-ylmethanesulfinate
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[4-(acetyloxymethyl)phenyl]methanesulfinate
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(3,4,5-trifluorophenyl)methanesulfinate
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4-(nitrosomethyl)benzenethiol
CID 166126612
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
(3-chloro-4-methylphenyl)methanesulfinate
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Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl)methanesulfinate?
The IUPAC name of (4-sulfanylphenyl)methanesulfinate (CID 174470893) is (4-sulfanylphenyl)methanesulfinate.
What is the SMILES notation for (4-sulfanylphenyl)methanesulfinate?
The canonical SMILES for (4-sulfanylphenyl)methanesulfinate is O=S([O-])Cc1ccc(S)cc1.
What is the InChIKey of (4-sulfanylphenyl)methanesulfinate?
The InChIKey is VEUZBPSVGSMQQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O2S2/c8-11(9)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H,8,9)/p-1.
What are the key properties of (4-sulfanylphenyl)methanesulfinate?
(4-sulfanylphenyl)methanesulfinate has a molecular weight of 187.27 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl)methanesulfinate is sourced from PubChem (CID 174470893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).