[2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate

C24H19F3O6S — CID 10791291

IUPAC[2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cccc3c2ccc2c(OC)c(OC)ccc23)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H19F3O6S/c1-30-14-7-8-19(22(13-14)33-34(28,29)24(25,26)27)16-6-4-5-15-17(16)9-10-20-18(15)11-12-21(31-2)23(20)32-3/h4-13H,1-3H3
InChIKeyRPXCYFIAZKBENL-UHFFFAOYSA-N
MW492.47 g/mol
LogP5.91
Rot. Bonds6

About [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate

[2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 10791291) has the molecular formula C24H19F3O6S and a molecular weight of 492.47 g/mol. Its IUPAC name is [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate
PubChem CID10791291
Molecular FormulaC24H19F3O6S
Molecular Weight492.47 g/mol
Exact Mass492.09
IUPAC Name[2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cccc3c2ccc2c(OC)c(OC)ccc23)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H19F3O6S/c1-30-14-7-8-19(22(13-14)33-34(28,29)24(25,26)27)16-6-4-5-15-17(16)9-10-20-18(15)11-12-21(31-2)23(20)32-3/h4-13H,1-3H3
InChIKeyRPXCYFIAZKBENL-UHFFFAOYSA-N
XLogP5.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,7-Dihydroxy-4,6-dimethoxyphenanthrene
CID 44572330
6-Hydroxy-2,4,7-trimethoxyphenanthrene
CID 442694
2,2',7,7'-Tetrahydroxy-4,4',6,6'-tetramethoxy-1,1'-biphenanthrene
CID 44600287
1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol
CID 14630664
Nudol
CID 158975
3,6,7-Trimethoxyphenanthrene-2,5-Diol
CID 356768
2,6-Phenanthrenediol, 1,5,7-trimethoxy-
CID 11779542
2,3,5-Trihydroxy-4,9-dimethoxyphenanthrene
CID 24762428
3,5,7-Trimethoxyphenanthrene-2,6-diol
CID 44600130
(1S,2S,3S)-6,7,8-trimethoxy-2,3-dimethyl-1-(3,4,5-trimethoxyphenyl)tetralin
CID 145967339
1-(2,7-Dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol
CID 134144883
2-[(Z)-2-(3,4,5-Trimethoxy-phenyl)-vinyl]-naphthalene
CID 9973296

Frequently Asked Questions

What is the IUPAC name of [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate (CID 10791291) is [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(-c2cccc3c2ccc2c(OC)c(OC)ccc23)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is RPXCYFIAZKBENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O6S/c1-30-14-7-8-19(22(13-14)33-34(28,29)24(25,26)27)16-6-4-5-15-17(16)9-10-20-18(15)11-12-21(31-2)23(20)32-3/h4-13H,1-3H3.
What are the key properties of [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate?
[2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 492.47 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7,8-dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10791291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).