[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate

C31H22Cl2O5S2 — CID 140632972

IUPAC[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc(S(O[Cl+3]([O-])([O-])[O-])(c3ccccc3)c3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C31H22Cl2O5S2/c32-29-22-24(31(34)23-10-4-1-5-11-23)16-21-30(29)39-25-17-19-28(20-18-25)40(38-33(35,36)37,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22H
InChIKeyJESHPNMSKBMACK-UHFFFAOYSA-N
MW609.55 g/mol
LogP5.83
Rot. Bonds9

About [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate

[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate (PubChem CID 140632972) has the molecular formula C31H22Cl2O5S2 and a molecular weight of 609.55 g/mol. Its IUPAC name is [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate.

Molecular Properties

Compound Name[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
PubChem CID140632972
Molecular FormulaC31H22Cl2O5S2
Molecular Weight609.55 g/mol
Exact Mass608.03
IUPAC Name[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc(S(O[Cl+3]([O-])([O-])[O-])(c3ccccc3)c3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C31H22Cl2O5S2/c32-29-22-24(31(34)23-10-4-1-5-11-23)16-21-30(29)39-25-17-19-28(20-18-25)40(38-33(35,36)37,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22H
InChIKeyJESHPNMSKBMACK-UHFFFAOYSA-N
XLogP5.83
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate with MolForge

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Related Compounds

[3-chloro-4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 145162699
[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate
CID 139989936
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 71231895
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenylsulfanium;pentafluoro-λ5-stibane;fluoride
CID 172867106
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
CID 22619594
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;hexafluoroantimony(1-)
CID 16710497
[3-chloro-4-[4-[4-fluoro-2-(5-fluoro-2-methylphenyl)phenyl]sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 163687570
[(4-chlorophenyl)-diphenyl-λ4-sulfanyl] perchlorate
CID 87484243
1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 63237959
[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] perchlorate
CID 87483008
[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
CID 139989886

Frequently Asked Questions

What is the IUPAC name of [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate?
The IUPAC name of [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate (CID 140632972) is [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate.
What is the SMILES notation for [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate?
The canonical SMILES for [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate is O=C(c1ccccc1)c1ccc(Sc2ccc(S(O[Cl+3]([O-])([O-])[O-])(c3ccccc3)c3ccccc3)cc2)c(Cl)c1.
What is the InChIKey of [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate?
The InChIKey is JESHPNMSKBMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2O5S2/c32-29-22-24(31(34)23-10-4-1-5-11-23)16-21-30(29)39-25-17-19-28(20-18-25)40(38-33(35,36)37,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22H.
What are the key properties of [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate?
[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate has a molecular weight of 609.55 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate is sourced from PubChem (CID 140632972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).