(4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C58H43BF24OS — CID 22728563

IUPAC(4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.C26H31OS/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;1-2-3-4-5-6-13-22-27-23-18-20-26(21-19-23)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h1-12H;7-12,14-21H,2-6,13,22H2,1H3/q-1;+1
InChIKeyIJGWVPFHWDGHDO-UHFFFAOYSA-N
MW1254.81 g/mol
LogP18.74
Rot. Bonds15

About (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 22728563) has the molecular formula C58H43BF24OS and a molecular weight of 1254.81 g/mol. Its IUPAC name is (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID22728563
Molecular FormulaC58H43BF24OS
Molecular Weight1254.81 g/mol
Exact Mass1254.27
IUPAC Name(4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.C26H31OS/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;1-2-3-4-5-6-13-22-27-23-18-20-26(21-19-23)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h1-12H;7-12,14-21H,2-6,13,22H2,1H3/q-1;+1
InChIKeyIJGWVPFHWDGHDO-UHFFFAOYSA-N
XLogP18.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.81
LogP ≤ 518.74
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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Related Compounds

(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623307
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-fluorophenyl)sulfane
CID 162623324
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-methoxyphenyl)sulfane
CID 162623329
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(phenyl)sulfane
CID 162623330
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(trifluoromethyl)phenyl)sulfane
CID 162623333
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(m-tolyl)sulfane
CID 162623344
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(p-tolyl)sulfane
CID 162623349
1-[(Z)-1,2-bis(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfanyl-4-(trifluoromethoxy)benzene
CID 176422562
1-(2,2-Diphenyl-1-phenylsulfanylethenyl)-4-ethoxybenzene
CID 101602176
1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene
CID 15340722
1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 18976474
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene
CID 19733999

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 22728563) is (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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 (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is IJGWVPFHWDGHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C26H31OS/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;1-2-3-4-5-6-13-22-27-23-18-20-26(21-19-23)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h1-12H;7-12,14-21H,2-6,13,22H2,1H3/q-1;+1.
What are the key properties of (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1254.81 g/mol, XLogP of 18.74, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 22728563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).