[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C42H41F3O6S2 — CID 139785776

IUPAC[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C42H41F3O6S2/c1-40(2,3)49-32-17-23-35(24-18-32)52(51-53(46,47)42(43,44)45,36-25-19-33(20-26-36)50-41(4,5)6)34-21-15-31(16-22-34)48-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3
InChIKeyXRDXAKDBKMKVTC-UHFFFAOYSA-N
MW762.91 g/mol
LogP11.99
Rot. Bonds10

About [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785776) has the molecular formula C42H41F3O6S2 and a molecular weight of 762.91 g/mol. Its IUPAC name is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139785776
Molecular FormulaC42H41F3O6S2
Molecular Weight762.91 g/mol
Exact Mass762.23
IUPAC Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C42H41F3O6S2/c1-40(2,3)49-32-17-23-35(24-18-32)52(51-53(46,47)42(43,44)45,36-25-19-33(20-26-36)50-41(4,5)6)34-21-15-31(16-22-34)48-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3
InChIKeyXRDXAKDBKMKVTC-UHFFFAOYSA-N
XLogP11.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Bis[(4-methoxyphenyl)sulfonylmethyl]naphthalene
CID 156015564
1-(4-{[4-(1-Naphthyloxy)phenyl]sulfonyl}phenoxy)naphthalene
CID 2024830
2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene
CID 135055880
2-(4-Methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 20661291
[9,10-Bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 20754142
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
CID 22057425
(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
1-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 53787001
2,3,6-Tris[(4-methylphenyl)sulfanyl]-7,10,11-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 53957590
9-(4-Methoxyphenyl)-9-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 57595073

Frequently Asked Questions

What is the IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785776) is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is XRDXAKDBKMKVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3O6S2/c1-40(2,3)49-32-17-23-35(24-18-32)52(51-53(46,47)42(43,44)45,36-25-19-33(20-26-36)50-41(4,5)6)34-21-15-31(16-22-34)48-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3.
What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 762.91 g/mol, XLogP of 11.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).