[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate

C31H21Cl3O5S2 — CID 139989936

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate
SMILESO=C(c1ccccc1)c1ccccc1Sc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H21Cl3O5S2/c32-23-10-16-26(17-11-23)41(39-34(36,37)38,27-18-12-24(33)13-19-27)28-20-14-25(15-21-28)40-30-9-5-4-8-29(30)31(35)22-6-2-1-3-7-22/h1-21H
InChIKeyNCXHGOPKJHBMAV-UHFFFAOYSA-N
MW644.00 g/mol
LogP6.49
Rot. Bonds9

About [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate

[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate (PubChem CID 139989936) has the molecular formula C31H21Cl3O5S2 and a molecular weight of 644.00 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate
PubChem CID139989936
Molecular FormulaC31H21Cl3O5S2
Molecular Weight644.00 g/mol
Exact Mass641.99
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate
SMILESO=C(c1ccccc1)c1ccccc1Sc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H21Cl3O5S2/c32-23-10-16-26(17-11-23)41(39-34(36,37)38,27-18-12-24(33)13-19-27)28-20-14-25(15-21-28)40-30-9-5-4-8-29(30)31(35)22-6-2-1-3-7-22/h1-21H
InChIKeyNCXHGOPKJHBMAV-UHFFFAOYSA-N
XLogP6.49
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.00
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
CID 140632972
[(4-chlorophenyl)-diphenyl-λ4-sulfanyl] perchlorate
CID 87484243
[2-(4-fluorophenyl)sulfanylphenyl]-phenylmethanone
CID 157369619
[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
CID 139989886
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium
CID 139989810
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[2-(2-ethylphenyl)sulfanylphenyl]-phenylmethanone
CID 174908112
(4-chlorophenyl)-[2-(sulfanylmethylsulfanyl)phenyl]methanone
CID 102300317
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
CID 7695819
bis[2-(4-aminophenyl)sulfanylphenyl]methanone
CID 67895042
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate (CID 139989936) is [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate is O=C(c1ccccc1)c1ccccc1Sc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate?
The InChIKey is NCXHGOPKJHBMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3O5S2/c32-23-10-16-26(17-11-23)41(39-34(36,37)38,27-18-12-24(33)13-19-27)28-20-14-25(15-21-28)40-30-9-5-4-8-29(30)31(35)22-6-2-1-3-7-22/h1-21H.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate?
[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate has a molecular weight of 644.00 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate is sourced from PubChem (CID 139989936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).