bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C71H49Cl5F28O9S6 — CID 159249515

IUPACbis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)Cl
InChIInChI=1S/C22H23S.2C18H13Cl2S.C8HF17O3S.C4HF9O3S.CHClF2O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h4-17H,1-3H3;2*1-13H;(H,26,27,28);(H,14,15,16);(H,5,6,7)/q3*+1;;;/p-3
InChIKeyKVCMGFPANYOZIC-UHFFFAOYSA-K
MW1947.77 g/mol
LogP25.03
Rot. Bonds20

About bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159249515) has the molecular formula C71H49Cl5F28O9S6 and a molecular weight of 1947.77 g/mol. Its IUPAC name is bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID159249515
Molecular FormulaC71H49Cl5F28O9S6
Molecular Weight1947.77 g/mol
Exact Mass1943.97
IUPAC Namebis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)Cl
InChIInChI=1S/C22H23S.2C18H13Cl2S.C8HF17O3S.C4HF9O3S.CHClF2O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h4-17H,1-3H3;2*1-13H;(H,26,27,28);(H,14,15,16);(H,5,6,7)/q3*+1;;;/p-3
InChIKeyKVCMGFPANYOZIC-UHFFFAOYSA-K
XLogP25.03
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001947.77
LogP ≤ 525.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

Analyze bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

bis(4-chlorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23133095
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
bis(4-fluorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23132932
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159559917
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
CID 22023915
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium
CID 23133215

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159249515) is bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)Cl.
What is the InChIKey of bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KVCMGFPANYOZIC-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H23S.2C18H13Cl2S.C8HF17O3S.C4HF9O3S.CHClF2O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h4-17H,1-3H3;2*1-13H;(H,26,27,28);(H,14,15,16);(H,5,6,7)/q3*+1;;;/p-3.
What are the key properties of bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1947.77 g/mol, XLogP of 25.03, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159249515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).