6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol

C19H14FNO6S — CID 176882958

IUPAC6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol
SMILESO=S1(=O)c2cc(O)c(O)cc2-c2cc(O)c(O)cc2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H14FNO6S/c20-11-3-1-10(2-4-11)9-21-14-7-17(24)15(22)5-12(14)13-6-16(23)18(25)8-19(13)28(21,26)27/h1-8,22-25H,9H2
InChIKeyLZRFLXKXKNILEX-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.02
Rot. Bonds2

About 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol

6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol (PubChem CID 176882958) has the molecular formula C19H14FNO6S and a molecular weight of 403.39 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol
PubChem CID176882958
Molecular FormulaC19H14FNO6S
Molecular Weight403.39 g/mol
Exact Mass403.05
IUPAC Name6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol
SMILESO=S1(=O)c2cc(O)c(O)cc2-c2cc(O)c(O)cc2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H14FNO6S/c20-11-3-1-10(2-4-11)9-21-14-7-17(24)15(22)5-12(14)13-6-16(23)18(25)8-19(13)28(21,26)27/h1-8,22-25H,9H2
InChIKeyLZRFLXKXKNILEX-UHFFFAOYSA-N
XLogP3.02
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol (CID 176882958) is 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol is O=S1(=O)c2cc(O)c(O)cc2-c2cc(O)c(O)cc2N1Cc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol?
The InChIKey is LZRFLXKXKNILEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO6S/c20-11-3-1-10(2-4-11)9-21-14-7-17(24)15(22)5-12(14)13-6-16(23)18(25)8-19(13)28(21,26)27/h1-8,22-25H,9H2.
What are the key properties of 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol?
6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol has a molecular weight of 403.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol is sourced from PubChem (CID 176882958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).