(4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide

C50H31BF20OS — CID 87194330

IUPAC(4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc(C(F)(F)[B-](C(F)(F)c2ccc(F)c(F)c2F)(C(F)(F)c2ccc(F)c(F)c2F)C(F)(F)c2ccc(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H8BF20.C22H23OS/c30-13-5-1-9(17(34)21(13)38)25(42,43)29(26(44,45)10-2-6-14(31)22(39)18(10)35,27(46,47)11-3-7-15(32)23(40)19(11)36)28(48,49)12-4-8-16(33)24(41)20(12)37;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/h1-8H;4-17H,2-3,18H2,1H3/q-1;+1
InChIKeyHXQRBWWKHXQWOO-UHFFFAOYSA-N
MW1070.64 g/mol
LogP16.39
Rot. Bonds15

About (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide

(4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide (PubChem CID 87194330) has the molecular formula C50H31BF20OS and a molecular weight of 1070.64 g/mol. Its IUPAC name is (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide.

Molecular Properties

Compound Name(4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide
PubChem CID87194330
Molecular FormulaC50H31BF20OS
Molecular Weight1070.64 g/mol
Exact Mass1070.19
IUPAC Name(4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc(C(F)(F)[B-](C(F)(F)c2ccc(F)c(F)c2F)(C(F)(F)c2ccc(F)c(F)c2F)C(F)(F)c2ccc(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H8BF20.C22H23OS/c30-13-5-1-9(17(34)21(13)38)25(42,43)29(26(44,45)10-2-6-14(31)22(39)18(10)35,27(46,47)11-3-7-15(32)23(40)19(11)36)28(48,49)12-4-8-16(33)24(41)20(12)37;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/h1-8H;4-17H,2-3,18H2,1H3/q-1;+1
InChIKeyHXQRBWWKHXQWOO-UHFFFAOYSA-N
XLogP16.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.64
LogP ≤ 516.39
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide?
The IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide (CID 87194330) is (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide.
What is the SMILES notation for (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide?
The canonical SMILES for (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide is CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc(C(F)(F)[B-](C(F)(F)c2ccc(F)c(F)c2F)(C(F)(F)c2ccc(F)c(F)c2F)C(F)(F)c2ccc(F)c(F)c2F)c(F)c1F.
What is the InChIKey of (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide?
The InChIKey is HXQRBWWKHXQWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8BF20.C22H23OS/c30-13-5-1-9(17(34)21(13)38)25(42,43)29(26(44,45)10-2-6-14(31)22(39)18(10)35,27(46,47)11-3-7-15(32)23(40)19(11)36)28(48,49)12-4-8-16(33)24(41)20(12)37;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/h1-8H;4-17H,2-3,18H2,1H3/q-1;+1.
What are the key properties of (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide?
(4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide has a molecular weight of 1070.64 g/mol, XLogP of 16.39, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-diphenylsulfanium;tetrakis[difluoro-(2,3,4-trifluorophenyl)methyl]boranuide is sourced from PubChem (CID 87194330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).