[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate

C20H18O3S2 — CID 20540106

IUPAC[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C(S)c2ccccc2)cc1
InChIInChI=1S/C20H18O3S2/c1-15-11-13-17(14-12-15)25(21,22)23-19-10-6-5-9-18(19)20(24)16-7-3-2-4-8-16/h2-14,20,24H,1H3
InChIKeyRPRPJCPQVDTKNU-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.78
Rot. Bonds5

About [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate

[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 20540106) has the molecular formula C20H18O3S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID20540106
Molecular FormulaC20H18O3S2
Molecular Weight370.50 g/mol
Exact Mass370.07
IUPAC Name[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C(S)c2ccccc2)cc1
InChIInChI=1S/C20H18O3S2/c1-15-11-13-17(14-12-15)25(21,22)23-19-10-6-5-9-18(19)20(24)16-7-3-2-4-8-16/h2-14,20,24H,1H3
InChIKeyRPRPJCPQVDTKNU-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.78
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

(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
CID 18725186
[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
CID 23034183
CID 172832432
CID 172832432
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
CID 87297750
[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate
CID 91116728

Frequently Asked Questions

What is the IUPAC name of [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate (CID 20540106) is [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2C(S)c2ccccc2)cc1.
What is the InChIKey of [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is RPRPJCPQVDTKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S2/c1-15-11-13-17(14-12-15)25(21,22)23-19-10-6-5-9-18(19)20(24)16-7-3-2-4-8-16/h2-14,20,24H,1H3.
What are the key properties of [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate?
[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 370.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 20540106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).