methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate

C23H16F3IO5S — CID 135391964

IUPACmethyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate
SMILESCOC(=O)c1cc2c(I)c(OS(=O)(=O)C(F)(F)F)c3cccc(C)c3c2c2c(C)cccc12
InChIInChI=1S/C23H16F3IO5S/c1-11-6-4-8-13-15(22(28)31-3)10-16-19(17(11)13)18-12(2)7-5-9-14(18)21(20(16)27)32-33(29,30)23(24,25)26/h4-10H,1-3H3
InChIKeyIKGJZWIPWDDUCR-UHFFFAOYSA-N
MW588.34 g/mol
LogP6.38
Rot. Bonds3

About methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate

methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate (PubChem CID 135391964) has the molecular formula C23H16F3IO5S and a molecular weight of 588.34 g/mol. Its IUPAC name is methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate
PubChem CID135391964
Molecular FormulaC23H16F3IO5S
Molecular Weight588.34 g/mol
Exact Mass587.97
IUPAC Namemethyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate
SMILESCOC(=O)c1cc2c(I)c(OS(=O)(=O)C(F)(F)F)c3cccc(C)c3c2c2c(C)cccc12
InChIInChI=1S/C23H16F3IO5S/c1-11-6-4-8-13-15(22(28)31-3)10-16-19(17(11)13)18-12(2)7-5-9-14(18)21(20(16)27)32-33(29,30)23(24,25)26/h4-10H,1-3H3
InChIKeyIKGJZWIPWDDUCR-UHFFFAOYSA-N
XLogP6.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.34
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate?
The IUPAC name of methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate (CID 135391964) is methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate.
What is the SMILES notation for methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate?
The canonical SMILES for methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate is COC(=O)c1cc2c(I)c(OS(=O)(=O)C(F)(F)F)c3cccc(C)c3c2c2c(C)cccc12.
What is the InChIKey of methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate?
The InChIKey is IKGJZWIPWDDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3IO5S/c1-11-6-4-8-13-15(22(28)31-3)10-16-19(17(11)13)18-12(2)7-5-9-14(18)21(20(16)27)32-33(29,30)23(24,25)26/h4-10H,1-3H3.
What are the key properties of methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate?
methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate has a molecular weight of 588.34 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-iodo-1,12-dimethyl-5-(trifluoromethylsulfonyloxy)benzo[c]phenanthrene-8-carboxylate is sourced from PubChem (CID 135391964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).