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

C20H13F3O3S — CID 101000252

IUPAC(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C20H13F3O3S/c1-12-6-11-17(26-27(24,25)20(21,22)23)19-15(12)10-9-14-8-7-13-4-2-3-5-16(13)18(14)19/h2-11H,1H3
InChIKeyWANRWKFQGUUUSQ-UHFFFAOYSA-N
MW390.38 g/mol
LogP5.68
Rot. Bonds2

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

(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate (PubChem CID 101000252) has the molecular formula C20H13F3O3S and a molecular weight of 390.38 g/mol. Its IUPAC name is (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
PubChem CID101000252
Molecular FormulaC20H13F3O3S
Molecular Weight390.38 g/mol
Exact Mass390.05
IUPAC Name(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C20H13F3O3S/c1-12-6-11-17(26-27(24,25)20(21,22)23)19-15(12)10-9-14-8-7-13-4-2-3-5-16(13)18(14)19/h2-11H,1H3
InChIKeyWANRWKFQGUUUSQ-UHFFFAOYSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 123857487
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate
CID 175980704
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902

Frequently Asked Questions

What is the IUPAC name of (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate (CID 101000252) is (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12.
What is the InChIKey of (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The InChIKey is WANRWKFQGUUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O3S/c1-12-6-11-17(26-27(24,25)20(21,22)23)19-15(12)10-9-14-8-7-13-4-2-3-5-16(13)18(14)19/h2-11H,1H3.
What are the key properties of (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate has a molecular weight of 390.38 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101000252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).