[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate

C34H26ClF3O6S2 — CID 139989850

IUPAC[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C34H26ClF3O6S2/c1-23-9-8-13-30(32(23)33(39)24-10-4-3-5-11-24)45-26-17-21-28(22-18-26)46(44-35(40,41)42,27-19-15-25(43-2)16-20-27)31-14-7-6-12-29(31)34(36,37)38/h3-22H,1-2H3
InChIKeyXPSGZAJMLHBAAW-UHFFFAOYSA-N
MW687.16 g/mol
LogP6.52
Rot. Bonds10

About [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate

[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate (PubChem CID 139989850) has the molecular formula C34H26ClF3O6S2 and a molecular weight of 687.16 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate.

Molecular Properties

Compound Name[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
PubChem CID139989850
Molecular FormulaC34H26ClF3O6S2
Molecular Weight687.16 g/mol
Exact Mass686.08
IUPAC Name[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C34H26ClF3O6S2/c1-23-9-8-13-30(32(23)33(39)24-10-4-3-5-11-24)45-26-17-21-28(22-18-26)46(44-35(40,41)42,27-19-15-25(43-2)16-20-27)31-14-7-6-12-29(31)34(36,37)38/h3-22H,1-2H3
InChIKeyXPSGZAJMLHBAAW-UHFFFAOYSA-N
XLogP6.52
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.16
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
1,4-Naphthalenedione, 2,3-bis[(4-methoxyphenyl)thio]-
CID 11532151
1-(4-Tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
CID 54238587
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
Bis(4-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 88041244
3-[10-[(4-Methoxyphenyl)sulfanylmethyl]anthracen-9-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 117954640
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989820
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] methanesulfonate
CID 139989822

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The IUPAC name of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate (CID 139989850) is [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate.
What is the SMILES notation for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The canonical SMILES for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate is COc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The InChIKey is XPSGZAJMLHBAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClF3O6S2/c1-23-9-8-13-30(32(23)33(39)24-10-4-3-5-11-24)45-26-17-21-28(22-18-26)46(44-35(40,41)42,27-19-15-25(43-2)16-20-27)31-14-7-6-12-29(31)34(36,37)38/h3-22H,1-2H3.
What are the key properties of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate has a molecular weight of 687.16 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate is sourced from PubChem (CID 139989850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).