bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium

C147H163F19O36S10 — CID 160531631

IUPACbis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
SMILESCC1CC(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1.CCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCC)cc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1.FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31S.C26H31O2S.C22H17F6O2S.C22H23OS.C20H16F3OS.5C6H10F2O6S/c1-21-18-23(20-27(2,3)19-21)22-14-16-26(17-15-22)28(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-3-5-20-27-22-12-16-25(17-13-22)29(24-10-8-7-9-11-24)26-18-14-23(15-19-26)28-21-6-4-2;23-21(24,25)14-29-16-6-10-19(11-7-16)31(18-4-2-1-3-5-18)20-12-8-17(9-13-20)30-15-22(26,27)28;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;21-20(22,23)15-24-16-11-13-19(14-12-16)25(17-7-3-1-4-8-17)18-9-5-2-6-10-18;5*1-4(14-3-5(9)13-2)6(7,8)15(10,11)12/h4-17,21,23H,18-20H2,1-3H3;7-19H,3-6,20-21H2,1-2H3;1-13H,14-15H2;4-17H,2-3,18H2,1H3;1-14H,15H2;5*4H,3H2,1-2H3,(H,10,11,12)/q5*+1;;;;;/p-5
InChIKeyQVPSJDZHPGZCCD-UHFFFAOYSA-I
MW3187.52 g/mol
LogP31.71
Rot. Bonds59

About bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium

bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium (PubChem CID 160531631) has the molecular formula C147H163F19O36S10 and a molecular weight of 3187.52 g/mol. Its IUPAC name is bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
PubChem CID160531631
Molecular FormulaC147H163F19O36S10
Molecular Weight3187.52 g/mol
Exact Mass3184.78
IUPAC Namebis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
SMILESCC1CC(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1.CCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCC)cc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1.FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31S.C26H31O2S.C22H17F6O2S.C22H23OS.C20H16F3OS.5C6H10F2O6S/c1-21-18-23(20-27(2,3)19-21)22-14-16-26(17-15-22)28(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-3-5-20-27-22-12-16-25(17-13-22)29(24-10-8-7-9-11-24)26-18-14-23(15-19-26)28-21-6-4-2;23-21(24,25)14-29-16-6-10-19(11-7-16)31(18-4-2-1-3-5-18)20-12-8-17(9-13-20)30-15-22(26,27)28;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;21-20(22,23)15-24-16-11-13-19(14-12-16)25(17-7-3-1-4-8-17)18-9-5-2-6-10-18;5*1-4(14-3-5(9)13-2)6(7,8)15(10,11)12/h4-17,21,23H,18-20H2,1-3H3;7-19H,3-6,20-21H2,1-2H3;1-13H,14-15H2;4-17H,2-3,18H2,1H3;1-14H,15H2;5*4H,3H2,1-2H3,(H,10,11,12)/q5*+1;;;;;/p-5
InChIKeyQVPSJDZHPGZCCD-UHFFFAOYSA-I
XLogP31.71
TPSA519.03 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds59
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003187.52
LogP ≤ 531.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium with MolForge

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Related Compounds

[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057148
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057167
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22057219
2,4-Bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057329
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057508
(2-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901765
Bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901789
(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
(4-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901804
[(4-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57254418

Frequently Asked Questions

What is the IUPAC name of bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The IUPAC name of bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium (CID 160531631) is bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium.
What is the SMILES notation for bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The canonical SMILES for bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium is CC1CC(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC(C)(C)C1.CCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCC)cc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].COC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1.FC(F)(F)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The InChIKey is QVPSJDZHPGZCCD-UHFFFAOYSA-I. The full InChI is InChI=1S/C27H31S.C26H31O2S.C22H17F6O2S.C22H23OS.C20H16F3OS.5C6H10F2O6S/c1-21-18-23(20-27(2,3)19-21)22-14-16-26(17-15-22)28(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-3-5-20-27-22-12-16-25(17-13-22)29(24-10-8-7-9-11-24)26-18-14-23(15-19-26)28-21-6-4-2;23-21(24,25)14-29-16-6-10-19(11-7-16)31(18-4-2-1-3-5-18)20-12-8-17(9-13-20)30-15-22(26,27)28;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;21-20(22,23)15-24-16-11-13-19(14-12-16)25(17-7-3-1-4-8-17)18-9-5-2-6-10-18;5*1-4(14-3-5(9)13-2)6(7,8)15(10,11)12/h4-17,21,23H,18-20H2,1-3H3;7-19H,3-6,20-21H2,1-2H3;1-13H,14-15H2;4-17H,2-3,18H2,1H3;1-14H,15H2;5*4H,3H2,1-2H3,(H,10,11,12)/q5*+1;;;;;/p-5.
What are the key properties of bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium has a molecular weight of 3187.52 g/mol, XLogP of 31.71, 59 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butoxyphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;pentakis(1,1-difluoro-2-(2-methoxy-2-oxoethoxy)propane-1-sulfonate);diphenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;diphenyl-[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfanium;phenyl-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium is sourced from PubChem (CID 160531631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).