bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C31H21F9O5S2 — CID 23054138

IUPACbis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H21O2S.C4HF9O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(28)23-5-3-4-6-25(23)29-26;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-17H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyBPXGXYWNGHCUQX-UHFFFAOYSA-M
MW708.62 g/mol
LogP8.62
Rot. Bonds6

About bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 23054138) has the molecular formula C31H21F9O5S2 and a molecular weight of 708.62 g/mol. Its IUPAC name is bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID23054138
Molecular FormulaC31H21F9O5S2
Molecular Weight708.62 g/mol
Exact Mass708.07
IUPAC Namebis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H21O2S.C4HF9O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(28)23-5-3-4-6-25(23)29-26;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-17H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyBPXGXYWNGHCUQX-UHFFFAOYSA-M
XLogP8.62
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.62
LogP ≤ 58.62
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 1300495
2-(4-Methylsulfonylphenyl)-3-phenylchromen-4-one
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2-(4-Methylsulfonylphenyl)-3-naphthalen-1-ylchromen-4-one
CID 9867155
3-(2-Methylphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324901
3-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-4H-1-benzo-pyran-4-one
CID 18324902
3-(3-Fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324915
4-[3-(4-Methylsulfanylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324929
3-(2-Fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18325002
3-(4-Methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18325032
(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one
CID 134962243
6-Fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
CID 139096031
(3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one
CID 164665796

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 23054138) is bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BPXGXYWNGHCUQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21O2S.C4HF9O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(28)23-5-3-4-6-25(23)29-26;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-17H,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 708.62 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 23054138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).