[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium

C32H22ClF2OS2+ — CID 22619549

IUPAC[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
SMILESCc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C32H22ClF2OS2/c1-21-2-4-22(5-3-21)32(36)23-6-19-31(30(33)20-23)37-26-11-17-29(18-12-26)38(27-13-7-24(34)8-14-27)28-15-9-25(35)10-16-28/h2-20H,1H3/q+1
InChIKeyNDUHPOSFSFVRQV-UHFFFAOYSA-N
MW560.11 g/mol
LogP9.40
Rot. Bonds7

About [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium

[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium (PubChem CID 22619549) has the molecular formula C32H22ClF2OS2+ and a molecular weight of 560.11 g/mol. Its IUPAC name is [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
PubChem CID22619549
Molecular FormulaC32H22ClF2OS2+
Molecular Weight560.11 g/mol
Exact Mass559.08
IUPAC Name[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
SMILESCc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C32H22ClF2OS2/c1-21-2-4-22(5-3-21)32(36)23-6-19-31(30(33)20-23)37-26-11-17-29(18-12-26)38(27-13-7-24(34)8-14-27)28-15-9-25(35)10-16-28/h2-20H,1H3/q+1
InChIKeyNDUHPOSFSFVRQV-UHFFFAOYSA-N
XLogP9.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.11
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium (CID 22619549) is [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium is Cc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(Cl)c2)cc1.
What is the InChIKey of [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is NDUHPOSFSFVRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClF2OS2/c1-21-2-4-22(5-3-21)32(36)23-6-19-31(30(33)20-23)37-26-11-17-29(18-12-26)38(27-13-7-24(34)8-14-27)28-15-9-25(35)10-16-28/h2-20H,1H3/q+1.
What are the key properties of [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 560.11 g/mol, XLogP of 9.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 22619549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).