[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate

C38H27ClF2O4S3 — CID 87401214

IUPAC[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.O=C(c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H20ClF2OS2.C7H8O3S/c32-30-4-2-1-3-29(30)31(35)21-5-11-24(12-6-21)36-25-13-19-28(20-14-25)37(26-15-7-22(33)8-16-26)27-17-9-23(34)10-18-27;1-6-2-4-7(5-3-6)11(8,9)10/h1-20H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyUAVNCHHYXIZELU-UHFFFAOYSA-M
MW717.28 g/mol
LogP9.99
Rot. Bonds8

About [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate

[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 87401214) has the molecular formula C38H27ClF2O4S3 and a molecular weight of 717.28 g/mol. Its IUPAC name is [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate
PubChem CID87401214
Molecular FormulaC38H27ClF2O4S3
Molecular Weight717.28 g/mol
Exact Mass716.07
IUPAC Name[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.O=C(c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H20ClF2OS2.C7H8O3S/c32-30-4-2-1-3-29(30)31(35)21-5-11-24(12-6-21)36-25-13-19-28(20-14-25)37(26-15-7-22(33)8-16-26)27-17-9-23(34)10-18-27;1-6-2-4-7(5-3-6)11(8,9)10/h1-20H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyUAVNCHHYXIZELU-UHFFFAOYSA-M
XLogP9.99
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.28
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 58693361
[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 22619549
[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate
CID 161384051
4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium
CID 172839906
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;hexafluoroantimony(1-)
CID 16710497
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159479771
[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 173196146
[2-[2-[4-(4-methylphenyl)sulfanylphenyl]phenyl]phenyl]-phenylmethanone
CID 175304883
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-bis(4-methoxyphenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;pentahexafluorophosphate
CID 159787366

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate (CID 87401214) is [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.O=C(c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is UAVNCHHYXIZELU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H20ClF2OS2.C7H8O3S/c32-30-4-2-1-3-29(30)31(35)21-5-11-24(12-6-21)36-25-13-19-28(20-14-25)37(26-15-7-22(33)8-16-26)27-17-9-23(34)10-18-27;1-6-2-4-7(5-3-6)11(8,9)10/h1-20H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate?
[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 717.28 g/mol, XLogP of 9.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 87401214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).