3-(4-methylsulfanylphenyl)benzenesulfinate

C13H11O2S2- — CID 175483698

IUPAC3-(4-methylsulfanylphenyl)benzenesulfinate
SMILESCSc1ccc(-c2cccc(S(=O)[O-])c2)cc1
InChIInChI=1S/C13H12O2S2/c1-16-12-7-5-10(6-8-12)11-3-2-4-13(9-11)17(14)15/h2-9H,1H3,(H,14,15)/p-1
InChIKeyHDOGCIDPLIFUGX-UHFFFAOYSA-M
MW263.36 g/mol
LogP3.31
Rot. Bonds3

About 3-(4-methylsulfanylphenyl)benzenesulfinate

3-(4-methylsulfanylphenyl)benzenesulfinate (PubChem CID 175483698) has the molecular formula C13H11O2S2- and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)benzenesulfinate.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)benzenesulfinate
PubChem CID175483698
Molecular FormulaC13H11O2S2-
Molecular Weight263.36 g/mol
Exact Mass263.02
IUPAC Name3-(4-methylsulfanylphenyl)benzenesulfinate
SMILESCSc1ccc(-c2cccc(S(=O)[O-])c2)cc1
InChIInChI=1S/C13H12O2S2/c1-16-12-7-5-10(6-8-12)11-3-2-4-13(9-11)17(14)15/h2-9H,1H3,(H,14,15)/p-1
InChIKeyHDOGCIDPLIFUGX-UHFFFAOYSA-M
XLogP3.31
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)benzenesulfinate
CID 175483693
hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene
CID 159923023
1-methylsulfanyl-4-(4-methylsulfinylphenyl)benzene
CID 85239919
4-(3-methoxyphenyl)benzenesulfinate
CID 57318230
3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 57273599
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)benzene
CID 143577780
3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate
CID 68532837
sodium 3-phenylsulfanylbenzenesulfinate
CID 165455319
disodium;3-oxidooxysulfanylbenzenesulfinate
CID 20719388
1-methyl-4-[4-(4-methylsulfanylphenyl)phenyl]benzene
CID 130214671
3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate
CID 175483701
5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde
CID 169332998

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)benzenesulfinate?
The IUPAC name of 3-(4-methylsulfanylphenyl)benzenesulfinate (CID 175483698) is 3-(4-methylsulfanylphenyl)benzenesulfinate.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)benzenesulfinate?
The canonical SMILES for 3-(4-methylsulfanylphenyl)benzenesulfinate is CSc1ccc(-c2cccc(S(=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)benzenesulfinate?
The InChIKey is HDOGCIDPLIFUGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O2S2/c1-16-12-7-5-10(6-8-12)11-3-2-4-13(9-11)17(14)15/h2-9H,1H3,(H,14,15)/p-1.
What are the key properties of 3-(4-methylsulfanylphenyl)benzenesulfinate?
3-(4-methylsulfanylphenyl)benzenesulfinate has a molecular weight of 263.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)benzenesulfinate is sourced from PubChem (CID 175483698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).