4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol

C20H15F2NO4S — CID 69354675

IUPAC4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol
SMILESC[C@H]1c2cc(F)ccc2-c2ccc(F)cc2N1S(=O)(=O)c1ccc(O)cc1O
InChIInChI=1S/C20H15F2NO4S/c1-11-17-8-12(21)2-5-15(17)16-6-3-13(22)9-18(16)23(11)28(26,27)20-7-4-14(24)10-19(20)25/h2-11,24-25H,1H3/t11-/m0/s1
InChIKeyDBXQLFGCNCJOEJ-NSHDSACASA-N
MW403.41 g/mol
LogP4.31
Rot. Bonds2

About 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol

4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol (PubChem CID 69354675) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol
PubChem CID69354675
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol
SMILESC[C@H]1c2cc(F)ccc2-c2ccc(F)cc2N1S(=O)(=O)c1ccc(O)cc1O
InChIInChI=1S/C20H15F2NO4S/c1-11-17-8-12(21)2-5-15(17)16-6-3-13(22)9-18(16)23(11)28(26,27)20-7-4-14(24)10-19(20)25/h2-11,24-25H,1H3/t11-/m0/s1
InChIKeyDBXQLFGCNCJOEJ-NSHDSACASA-N
XLogP4.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol?
The IUPAC name of 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol (CID 69354675) is 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol is C[C@H]1c2cc(F)ccc2-c2ccc(F)cc2N1S(=O)(=O)c1ccc(O)cc1O.
What is the InChIKey of 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol?
The InChIKey is DBXQLFGCNCJOEJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H15F2NO4S/c1-11-17-8-12(21)2-5-15(17)16-6-3-13(22)9-18(16)23(11)28(26,27)20-7-4-14(24)10-19(20)25/h2-11,24-25H,1H3/t11-/m0/s1.
What are the key properties of 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol?
4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol has a molecular weight of 403.41 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-3,8-difluoro-6-methyl-6H-phenanthridin-5-yl]sulfonyl]benzene-1,3-diol is sourced from PubChem (CID 69354675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).