[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid

C43H25F10IO6S4 — CID 173196146

IUPAC[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCc1ccc(I)c(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C31H24IS2.2C6HF5O3S/c1-23-12-21-31(32)30(22-23)24-13-15-25(16-14-24)33-26-17-19-29(20-18-26)34(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-22H,1H3;2*(H,12,13,14)/q+1;;/p-1
InChIKeyHKSWRKGOFTUIFO-UHFFFAOYSA-M
MW1082.82 g/mol
LogP12.43
Rot. Bonds8

About [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid

[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid (PubChem CID 173196146) has the molecular formula C43H25F10IO6S4 and a molecular weight of 1082.82 g/mol. Its IUPAC name is [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid.

Molecular Properties

Compound Name[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid
PubChem CID173196146
Molecular FormulaC43H25F10IO6S4
Molecular Weight1082.82 g/mol
Exact Mass1081.94
IUPAC Name[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCc1ccc(I)c(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C31H24IS2.2C6HF5O3S/c1-23-12-21-31(32)30(22-23)24-13-15-25(16-14-24)33-26-17-19-29(20-18-26)34(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-22H,1H3;2*(H,12,13,14)/q+1;;/p-1
InChIKeyHKSWRKGOFTUIFO-UHFFFAOYSA-M
XLogP12.43
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.82
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173141164
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22057280
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190
[4-[4-(2-iodophenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173141219
(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
CID 172726229
CID 173141234
CID 173141234
bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate
CID 173182301
4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium
CID 172839906
[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate
CID 87401214
[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 173141243
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 87535122

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The IUPAC name of [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid (CID 173196146) is [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid.
What is the SMILES notation for [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The canonical SMILES for [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid is Cc1ccc(I)c(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The InChIKey is HKSWRKGOFTUIFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H24IS2.2C6HF5O3S/c1-23-12-21-31(32)30(22-23)24-13-15-25(16-14-24)33-26-17-19-29(20-18-26)34(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-22H,1H3;2*(H,12,13,14)/q+1;;/p-1.
What are the key properties of [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid?
[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid has a molecular weight of 1082.82 g/mol, XLogP of 12.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonic acid is sourced from PubChem (CID 173196146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).