(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate

C19H16O3S2 — CID 15353627

IUPAC(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C19H16O3S2/c1-15-11-13-17(14-12-15)24(20,21)22-18-9-5-6-10-19(18)23-16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyADDFHOMFDSCDSF-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.91
Rot. Bonds5

About (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate

(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate (PubChem CID 15353627) has the molecular formula C19H16O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
PubChem CID15353627
Molecular FormulaC19H16O3S2
Molecular Weight356.47 g/mol
Exact Mass356.05
IUPAC Name(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C19H16O3S2/c1-15-11-13-17(14-12-15)24(20,21)22-18-9-5-6-10-19(18)23-16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyADDFHOMFDSCDSF-UHFFFAOYSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
CID 20540106
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
CID 172832432
CID 172832432
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
CID 162313495
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497

Frequently Asked Questions

What is the IUPAC name of (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate (CID 15353627) is (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate?
The InChIKey is ADDFHOMFDSCDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S2/c1-15-11-13-17(14-12-15)24(20,21)22-18-9-5-6-10-19(18)23-16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate?
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate has a molecular weight of 356.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylsulfanylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15353627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).