bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C25H21F9O5S2 — CID 22605137

IUPACbis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccccc1[S+](c1ccc(C)cc1)c1ccccc1OC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21O2S.C4HF9O3S/c1-16-12-14-17(15-13-16)24(20-10-6-4-8-18(20)22-2)21-11-7-5-9-19(21)23-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-15H,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyFZZQJILRFCFFTA-UHFFFAOYSA-M
MW636.55 g/mol
LogP7.06
Rot. Bonds8

About bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22605137) has the molecular formula C25H21F9O5S2 and a molecular weight of 636.55 g/mol. Its IUPAC name is bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22605137
Molecular FormulaC25H21F9O5S2
Molecular Weight636.55 g/mol
Exact Mass636.07
IUPAC Namebis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccccc1[S+](c1ccc(C)cc1)c1ccccc1OC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21O2S.C4HF9O3S/c1-16-12-14-17(15-13-16)24(20-10-6-4-8-18(20)22-2)21-11-7-5-9-19(21)23-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-15H,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyFZZQJILRFCFFTA-UHFFFAOYSA-M
XLogP7.06
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22605137) is bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccccc1[S+](c1ccc(C)cc1)c1ccccc1OC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is FZZQJILRFCFFTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O2S.C4HF9O3S/c1-16-12-14-17(15-13-16)24(20-10-6-4-8-18(20)22-2)21-11-7-5-9-19(21)23-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-15H,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 636.55 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22605137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).