(4-methylphenyl) benzenesulfinate

C13H12O2S — CID 3689967

IUPAC(4-methylphenyl) benzenesulfinate
SMILESCc1ccc(OS(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12O2S/c1-11-7-9-12(10-8-11)15-16(14)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyYGXMNNJWDHRTFO-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.10
Rot. Bonds3

About (4-methylphenyl) benzenesulfinate

(4-methylphenyl) benzenesulfinate (PubChem CID 3689967) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (4-methylphenyl) benzenesulfinate.

Molecular Properties

Compound Name(4-methylphenyl) benzenesulfinate
PubChem CID3689967
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(4-methylphenyl) benzenesulfinate
SMILESCc1ccc(OS(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12O2S/c1-11-7-9-12(10-8-11)15-16(14)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyYGXMNNJWDHRTFO-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Hydroquinone ditosylate
CID 346077
Phenyl p-toluenesulfonate
CID 223146
[1,1'-Biphenyl]-4-yl methanesulfonate
CID 7313953
phenyl (E)-2-phenylethenesulfonate
CID 1551564
p-Tolyl 2-phenylethenesulfonate
CID 6161619
2,5-Dimethylphenyl 4-methylbenzenesulfonate
CID 286891
4-Methylphenyl 4-methylbenzene-1-sulfonate
CID 347570
4-Methylphenyl nonafluorobutane-1-sulfonate
CID 13168749
Phenyl 2,4,6-trimethylbenzenesulfonate
CID 230708
Biphenyl-2-yl benzenesulfonate
CID 262310
Phenyl phenylmethanesulfonate
CID 318220
m-Tolyl 2-phenylethenesulfonate
CID 6270191

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) benzenesulfinate?
The IUPAC name of (4-methylphenyl) benzenesulfinate (CID 3689967) is (4-methylphenyl) benzenesulfinate.
What is the SMILES notation for (4-methylphenyl) benzenesulfinate?
The canonical SMILES for (4-methylphenyl) benzenesulfinate is Cc1ccc(OS(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) benzenesulfinate?
The InChIKey is YGXMNNJWDHRTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-11-7-9-12(10-8-11)15-16(14)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of (4-methylphenyl) benzenesulfinate?
(4-methylphenyl) benzenesulfinate has a molecular weight of 232.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) benzenesulfinate is sourced from PubChem (CID 3689967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).