4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol

C21H16F3NO3S — CID 10454755

IUPAC4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol
SMILESCC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3S/c1-13-15-6-2-3-7-16(15)17-8-4-5-9-19(17)25(13)29(27,28)14-10-11-20(26)18(12-14)21(22,23)24/h2-13,26H,1H3
InChIKeySPHKQZRPLUSXST-UHFFFAOYSA-N
MW419.42 g/mol
LogP5.35
Rot. Bonds2

About 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol

4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol (PubChem CID 10454755) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol
PubChem CID10454755
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol
SMILESCC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3S/c1-13-15-6-2-3-7-16(15)17-8-4-5-9-19(17)25(13)29(27,28)14-10-11-20(26)18(12-14)21(22,23)24/h2-13,26H,1H3
InChIKeySPHKQZRPLUSXST-UHFFFAOYSA-N
XLogP5.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol (CID 10454755) is 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol is CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol?
The InChIKey is SPHKQZRPLUSXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3S/c1-13-15-6-2-3-7-16(15)17-8-4-5-9-19(17)25(13)29(27,28)14-10-11-20(26)18(12-14)21(22,23)24/h2-13,26H,1H3.
What are the key properties of 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol?
4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol has a molecular weight of 419.42 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-6H-phenanthridin-5-yl)sulfonyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 10454755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).