2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol

C17H16F15NOS3 — CID 153465269

IUPAC2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cccc(/C=N/c2c(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)cc2S(F)(F)(F)(F)F)c1O
InChIInChI=1S/C17H16F15NOS3/c1-17(2,3)12-6-4-5-10(16(12)34)9-33-15-13(36(23,24,25,26)27)7-11(35(18,19,20,21)22)8-14(15)37(28,29,30,31)32/h4-9,34H,1-3H3/b33-9+
InChIKeySAMLZXCHNOTIAO-WMQZSVIDSA-N
MW631.49 g/mol
LogP12.41
Rot. Bonds5

About 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol

2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol (PubChem CID 153465269) has the molecular formula C17H16F15NOS3 and a molecular weight of 631.49 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol
PubChem CID153465269
Molecular FormulaC17H16F15NOS3
Molecular Weight631.49 g/mol
Exact Mass631.02
IUPAC Name2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cccc(/C=N/c2c(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)cc2S(F)(F)(F)(F)F)c1O
InChIInChI=1S/C17H16F15NOS3/c1-17(2,3)12-6-4-5-10(16(12)34)9-33-15-13(36(23,24,25,26)27)7-11(35(18,19,20,21)22)8-14(15)37(28,29,30,31)32/h4-9,34H,1-3H3/b33-9+
InChIKeySAMLZXCHNOTIAO-WMQZSVIDSA-N
XLogP12.41
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.49
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,4,6-trimethylphenyl]iminomethyl]phenol
CID 136835974
2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 136635876
2-tert-butyl-6-[(2,6-dicyclohexylphenyl)iminomethyl]phenol
CID 137225880
bis(2-tert-butyl-6-(phenyliminomethyl)phenol);carbanide;hafnium
CID 139242538
2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402
2-tert-butyl-6-[[1-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]phenol
CID 135414322
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-[[3,5-bis(trimethylsilyl)phenyl]iminomethyl]-6-tert-butylphenol;dichlorozirconium
CID 137156914
2-(1-adamantyliminomethyl)-6-tert-butylphenol
CID 136773230
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol
CID 139043422
2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride
CID 175088591
2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol
CID 137234453

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol (CID 153465269) is 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol is CC(C)(C)c1cccc(/C=N/c2c(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)cc2S(F)(F)(F)(F)F)c1O.
What is the InChIKey of 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol?
The InChIKey is SAMLZXCHNOTIAO-WMQZSVIDSA-N. The full InChI is InChI=1S/C17H16F15NOS3/c1-17(2,3)12-6-4-5-10(16(12)34)9-33-15-13(36(23,24,25,26)27)7-11(35(18,19,20,21)22)8-14(15)37(28,29,30,31)32/h4-9,34H,1-3H3/b33-9+.
What are the key properties of 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol?
2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol has a molecular weight of 631.49 g/mol, XLogP of 12.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 153465269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).