(4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate

C20H13F3O4S — CID 101000254

IUPAC(4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C20H13F3O4S/c1-26-16-10-11-17(27-28(24,25)20(21,22)23)19-15(16)9-8-13-7-6-12-4-2-3-5-14(12)18(13)19/h2-11H,1H3
InChIKeyQCRHQVSQGYHULG-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.38
Rot. Bonds3

About (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate

(4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate (PubChem CID 101000254) has the molecular formula C20H13F3O4S and a molecular weight of 406.38 g/mol. Its IUPAC name is (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
PubChem CID101000254
Molecular FormulaC20H13F3O4S
Molecular Weight406.38 g/mol
Exact Mass406.05
IUPAC Name(4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C20H13F3O4S/c1-26-16-10-11-17(27-28(24,25)20(21,22)23)19-15(16)9-8-13-7-6-12-4-2-3-5-14(12)18(13)19/h2-11H,1H3
InChIKeyQCRHQVSQGYHULG-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,4-Dimethoxyanthracene
CID 83107
2,2'-Dimethoxy-1,1'-binaphthyl
CID 235616
(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
1-Methoxyphenanthrene
CID 43547
Anthracene, 9,10-methoxy-
CID 614085
9,10-Diethoxyanthracene
CID 111623
2-Benzyl-4-methoxynaphthalen-1-ol
CID 13782100
6,6'-Dimethoxy-2,2'-binaphthalenyl
CID 349174
Sodium 9,10-dimethoxyanthracene-2-sulphonate
CID 4145994
Anthracen-9-yl 3-methoxybenzenesulfonate
CID 23729679
Anthracen-9-yl 4-methoxybenzenesulfonate
CID 23729779
2-(3-Methoxyphenyl)benzo[h]chromene-4-thione
CID 155555492

Frequently Asked Questions

What is the IUPAC name of (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate (CID 101000254) is (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12.
What is the InChIKey of (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The InChIKey is QCRHQVSQGYHULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O4S/c1-26-16-10-11-17(27-28(24,25)20(21,22)23)19-15(16)9-8-13-7-6-12-4-2-3-5-14(12)18(13)19/h2-11H,1H3.
What are the key properties of (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
(4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate has a molecular weight of 406.38 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxybenzo[c]phenanthren-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101000254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).