(4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate

C19H17F3O5S — CID 139248181

IUPAC(4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate
SMILESCOc1cc(OC(C)C)cc2cc(OS(=O)(=O)C(F)(F)F)c3ccccc3c12
InChIInChI=1S/C19H17F3O5S/c1-11(2)26-13-8-12-9-16(27-28(23,24)19(20,21)22)14-6-4-5-7-15(14)18(12)17(10-13)25-3/h4-11H,1-3H3
InChIKeyRTFCQBXTANKWBU-UHFFFAOYSA-N
MW414.40 g/mol
LogP5.02
Rot. Bonds5

About (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate

(4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate (PubChem CID 139248181) has the molecular formula C19H17F3O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate
PubChem CID139248181
Molecular FormulaC19H17F3O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name(4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate
SMILESCOc1cc(OC(C)C)cc2cc(OS(=O)(=O)C(F)(F)F)c3ccccc3c12
InChIInChI=1S/C19H17F3O5S/c1-11(2)26-13-8-12-9-16(27-28(23,24)19(20,21)22)14-6-4-5-7-15(14)18(12)17(10-13)25-3/h4-11H,1-3H3
InChIKeyRTFCQBXTANKWBU-UHFFFAOYSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,3,4,6-Tetramethoxyphenanthrene
CID 15744527
2,3,4,8-Tetramethoxyphenanthrene
CID 15744528
1,2,3-Trimethoxy-7-(3,4,5-trimethoxyphenyl)naphthalene
CID 298141
2-(3,4,5-Trimethoxyphenyl)benzo[h]chromene-4-thione
CID 155540486
2,3,4,7-Tetramethoxyphenanthrene
CID 11437978
2,3,4,6,7-Pentamethoxyphenanthrene
CID 85789494
2,4,7-Trimethoxyphenanthrene
CID 15693458
1-methoxy-3-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]naphthalene
CID 44412011
1-[Prop-2-enoxy-(2,3,4-trimethoxyphenyl)methyl]naphthalene
CID 162665688
7-(Naphthalen-2-ylmethoxy)-4-(trifluoromethyl)chromen-2-one
CID 155663368
Nodulisporin E
CID 42604934
(2R,4S)-4-(4-hydroxy-5-methoxynaphthalen-1-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol
CID 42605049

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate (CID 139248181) is (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate is COc1cc(OC(C)C)cc2cc(OS(=O)(=O)C(F)(F)F)c3ccccc3c12.
What is the InChIKey of (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate?
The InChIKey is RTFCQBXTANKWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O5S/c1-11(2)26-13-8-12-9-16(27-28(23,24)19(20,21)22)14-6-4-5-7-15(14)18(12)17(10-13)25-3/h4-11H,1-3H3.
What are the key properties of (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate?
(4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate has a molecular weight of 414.40 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139248181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).