(2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H35BF24OS — CID 23133183

IUPAC(2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C22H23OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-18-23-21-16-10-11-17-22(21)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h1-12H;4-17H,2-3,18H2,1H3/q-1;+1
InChIKeyISFKBANYOFPAKK-UHFFFAOYSA-N
MW1198.70 g/mol
LogP17.18
Rot. Bonds11

About (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 23133183) has the molecular formula C54H35BF24OS and a molecular weight of 1198.70 g/mol. Its IUPAC name is (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID23133183
Molecular FormulaC54H35BF24OS
Molecular Weight1198.70 g/mol
Exact Mass1198.21
IUPAC Name(2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C22H23OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-18-23-21-16-10-11-17-22(21)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h1-12H;4-17H,2-3,18H2,1H3/q-1;+1
InChIKeyISFKBANYOFPAKK-UHFFFAOYSA-N
XLogP17.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.70
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 23133183) is (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ISFKBANYOFPAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H23OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-18-23-21-16-10-11-17-22(21)24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h1-12H;4-17H,2-3,18H2,1H3/q-1;+1.
What are the key properties of (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1198.70 g/mol, XLogP of 17.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 23133183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).