CID 163975096

C88H77F24O6S4+ — CID 163975096

IUPAC—
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)C2C[CH-]C1(CS(=O)(=O)O)C(=O)C2.Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)cc(C(F)(F)F)c2)c1.Cc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2cc(C)cc(C(F)(F)F)c2)cc1.O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H24F3S.C22H17F6S.C18H15S.C10H15O4S.C9H4F6O2.C5H3F9/c1-15-6-16(2)10-21(9-15)28(22-11-17(3)7-18(4)12-22)23-13-19(5)8-20(14-23)24(25,26)27;1-14-3-7-18(8-4-14)29(19-9-5-16(6-10-19)21(23,24)25)20-12-15(2)11-17(13-20)22(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h6-14H,1-5H3;3-13H,1-2H3;1-15H;4,7H,3,5-6H2,1-2H3,(H,12,13,14);1-3H,(H,16,17);1H3/q3*+1;-1;;/p-1
InChIKeySTJWBIDNMYVVMC-UHFFFAOYSA-M
MW1814.80 g/mol
LogP26.21
Rot. Bonds14

About CID 163975096

CID 163975096 (PubChem CID 163975096) has the molecular formula C88H77F24O6S4+ and a molecular weight of 1814.80 g/mol.

Molecular Properties

Compound NameCID 163975096
PubChem CID163975096
Molecular FormulaC88H77F24O6S4+
Molecular Weight1814.80 g/mol
Exact Mass1813.42
IUPAC Name—
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)C2C[CH-]C1(CS(=O)(=O)O)C(=O)C2.Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)cc(C(F)(F)F)c2)c1.Cc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2cc(C)cc(C(F)(F)F)c2)cc1.O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H24F3S.C22H17F6S.C18H15S.C10H15O4S.C9H4F6O2.C5H3F9/c1-15-6-16(2)10-21(9-15)28(22-11-17(3)7-18(4)12-22)23-13-19(5)8-20(14-23)24(25,26)27;1-14-3-7-18(8-4-14)29(19-9-5-16(6-10-19)21(23,24)25)20-12-15(2)11-17(13-20)22(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h6-14H,1-5H3;3-13H,1-2H3;1-15H;4,7H,3,5-6H2,1-2H3,(H,12,13,14);1-3H,(H,16,17);1H3/q3*+1;-1;;/p-1
InChIKeySTJWBIDNMYVVMC-UHFFFAOYSA-M
XLogP26.21
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001814.80
LogP ≤ 526.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Related Compounds

bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603393
N-acetyl-3-(2,3,3-trifluorobutoxycarbonyl)adamantane-1-carboximidate;bis(bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium);diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;N-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenecarboximidate;1,1,2,2,3,3-hexafluorobutylsulfonyl(methylsulfonyl)azanide;bis((4-methylphenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);(3-methylphenyl)-diphenylsulfanium;bis((4-methylphenyl)-phenyl-[4-(trifluoromethyl)phenyl]sulfanium);2,2,2-trifluoro-N-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethanimidate
CID 167706573
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334
1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane
CID 158215972
bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603392
bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 157242036
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102227962
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of CID 163975096?
The IUPAC name of CID 163975096 (CID 163975096) is not available.
What is the SMILES notation for CID 163975096?
The canonical SMILES for CID 163975096 is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)C2C[CH-]C1(CS(=O)(=O)O)C(=O)C2.Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)cc(C(F)(F)F)c2)c1.Cc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2cc(C)cc(C(F)(F)F)c2)cc1.O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 163975096?
The InChIKey is STJWBIDNMYVVMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24F3S.C22H17F6S.C18H15S.C10H15O4S.C9H4F6O2.C5H3F9/c1-15-6-16(2)10-21(9-15)28(22-11-17(3)7-18(4)12-22)23-13-19(5)8-20(14-23)24(25,26)27;1-14-3-7-18(8-4-14)29(19-9-5-16(6-10-19)21(23,24)25)20-12-15(2)11-17(13-20)22(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h6-14H,1-5H3;3-13H,1-2H3;1-15H;4,7H,3,5-6H2,1-2H3,(H,12,13,14);1-3H,(H,16,17);1H3/q3*+1;-1;;/p-1.
What are the key properties of CID 163975096?
CID 163975096 has a molecular weight of 1814.80 g/mol, XLogP of 26.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163975096 is sourced from PubChem (CID 163975096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).