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

C19H10ClF3O3S — CID 59845172

IUPAC(4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c2ccc3ccc4ccccc4c3c12)C(F)(F)F
InChIInChI=1S/C19H10ClF3O3S/c20-15-9-10-16(26-27(24,25)19(21,22)23)18-14(15)8-7-12-6-5-11-3-1-2-4-13(11)17(12)18/h1-10H
InChIKeyZHMMDVLRAODRSA-UHFFFAOYSA-N
MW410.80 g/mol
LogP6.03
Rot. Bonds2

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

(4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate (PubChem CID 59845172) has the molecular formula C19H10ClF3O3S and a molecular weight of 410.80 g/mol. Its IUPAC name is (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
PubChem CID59845172
Molecular FormulaC19H10ClF3O3S
Molecular Weight410.80 g/mol
Exact Mass410.00
IUPAC Name(4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c2ccc3ccc4ccccc4c3c12)C(F)(F)F
InChIInChI=1S/C19H10ClF3O3S/c20-15-9-10-16(26-27(24,25)19(21,22)23)18-14(15)8-7-12-6-5-11-3-1-2-4-13(11)17(12)18/h1-10H
InChIKeyZHMMDVLRAODRSA-UHFFFAOYSA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.80
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate (CID 59845172) is (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Cl)c2ccc3ccc4ccccc4c3c12)C(F)(F)F.
What is the InChIKey of (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
The InChIKey is ZHMMDVLRAODRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3O3S/c20-15-9-10-16(26-27(24,25)19(21,22)23)18-14(15)8-7-12-6-5-11-3-1-2-4-13(11)17(12)18/h1-10H.
What are the key properties of (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate?
(4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate has a molecular weight of 410.80 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorobenzo[c]phenanthren-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59845172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).