phenyl diphenyl(sulfanyl)methanesulfonate

C19H16O3S2 — CID 174747800

IUPACphenyl diphenyl(sulfanyl)methanesulfonate
SMILESO=S(=O)(Oc1ccccc1)C(S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O3S2/c20-24(21,22-18-14-8-3-9-15-18)19(23,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,23H
InChIKeyZRLHJVTYSIZPSI-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.23
Rot. Bonds5

About phenyl diphenyl(sulfanyl)methanesulfonate

phenyl diphenyl(sulfanyl)methanesulfonate (PubChem CID 174747800) has the molecular formula C19H16O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is phenyl diphenyl(sulfanyl)methanesulfonate.

Molecular Properties

Compound Namephenyl diphenyl(sulfanyl)methanesulfonate
PubChem CID174747800
Molecular FormulaC19H16O3S2
Molecular Weight356.47 g/mol
Exact Mass356.05
IUPAC Namephenyl diphenyl(sulfanyl)methanesulfonate
SMILESO=S(=O)(Oc1ccccc1)C(S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O3S2/c20-24(21,22-18-14-8-3-9-15-18)19(23,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,23H
InChIKeyZRLHJVTYSIZPSI-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cesium;hydride;phosphanylsulfonyloxybenzene
CID 174330108
diphenyl ethane-1,2-disulfonate
CID 4219954
sodium phenyl sulfate
CID 23678346
tert-butyl phenyl sulfate
CID 87155545
oxo-phenoxy-selanylidene-(trifluoromethyl)-λ6-sulfane
CID 172859449
sodium;chlorosulfonyloxybenzene;hydride
CID 174571400
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
benzenesulfonylsulfonyloxybenzene
CID 22044491
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
phenyl 1-oxoethanesulfonate
CID 18999205
fluoro difluoro(phenyl)methanesulfonate
CID 87462913
phenyl N-phenylsulfamate
CID 13042751

Frequently Asked Questions

What is the IUPAC name of phenyl diphenyl(sulfanyl)methanesulfonate?
The IUPAC name of phenyl diphenyl(sulfanyl)methanesulfonate (CID 174747800) is phenyl diphenyl(sulfanyl)methanesulfonate.
What is the SMILES notation for phenyl diphenyl(sulfanyl)methanesulfonate?
The canonical SMILES for phenyl diphenyl(sulfanyl)methanesulfonate is O=S(=O)(Oc1ccccc1)C(S)(c1ccccc1)c1ccccc1.
What is the InChIKey of phenyl diphenyl(sulfanyl)methanesulfonate?
The InChIKey is ZRLHJVTYSIZPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S2/c20-24(21,22-18-14-8-3-9-15-18)19(23,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,23H.
What are the key properties of phenyl diphenyl(sulfanyl)methanesulfonate?
phenyl diphenyl(sulfanyl)methanesulfonate has a molecular weight of 356.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl diphenyl(sulfanyl)methanesulfonate is sourced from PubChem (CID 174747800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).