trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium

C37H45F3O6S2 — CID 157112654

IUPACtrifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+](c2ccc(OC3CCCCC3)cc2)c2ccc(OC3CCCCC3)cc2)ccc1OC1CCCCC1
InChIInChI=1S/C36H45O3S.CHF3O3S/c1-4-10-28(11-5-1)37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-12-6-2-7-13-29)36-26-20-33(21-27-36)39-30-14-8-3-9-15-30;2-1(3,4)8(5,6)7/h16-30H,1-15H2;(H,5,6,7)/q+1;/p-1
InChIKeyAHAMXZZWGXSGLM-UHFFFAOYSA-M
MW706.89 g/mol
LogP9.97
Rot. Bonds9

About trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium

trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium (PubChem CID 157112654) has the molecular formula C37H45F3O6S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium
PubChem CID157112654
Molecular FormulaC37H45F3O6S2
Molecular Weight706.89 g/mol
Exact Mass706.26
IUPAC Nametrifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+](c2ccc(OC3CCCCC3)cc2)c2ccc(OC3CCCCC3)cc2)ccc1OC1CCCCC1
InChIInChI=1S/C36H45O3S.CHF3O3S/c1-4-10-28(11-5-1)37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-12-6-2-7-13-29)36-26-20-33(21-27-36)39-30-14-8-3-9-15-30;2-1(3,4)8(5,6)7/h16-30H,1-15H2;(H,5,6,7)/q+1;/p-1
InChIKeyAHAMXZZWGXSGLM-UHFFFAOYSA-M
XLogP9.97
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
4-cyclopentyloxybenzenesulfonamide
CID 43164525
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
bis(4-hydroxyphenyl)-phenylsulfanium;(4-cyclopentyloxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158702887
2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 157196720
2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium
CID 18945716
4-cycloheptyloxyphenol
CID 67178425
4-cyclopentyloxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 113098678
1-(4-cyclopentyloxyphenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91265545
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945731
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium (CID 157112654) is trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium is O=S(=O)([O-])C(F)(F)F.c1cc([S+](c2ccc(OC3CCCCC3)cc2)c2ccc(OC3CCCCC3)cc2)ccc1OC1CCCCC1.
What is the InChIKey of trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium?
The InChIKey is AHAMXZZWGXSGLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45O3S.CHF3O3S/c1-4-10-28(11-5-1)37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-12-6-2-7-13-29)36-26-20-33(21-27-36)39-30-14-8-3-9-15-30;2-1(3,4)8(5,6)7/h16-30H,1-15H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium?
trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium has a molecular weight of 706.89 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium is sourced from PubChem (CID 157112654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).