[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate

C17H17FN2O7S2 — CID 90939358

IUPAC[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)c(Cc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C17H17FN2O7S2/c1-10-3-4-15(27-28(2,23)24)12(5-10)6-11-7-13(18)17(14(21)8-11)20-9-16(22)19-29(20,25)26/h3-5,7-9,19,21-22H,6H2,1-2H3
InChIKeyOYTWDJKJELSMGZ-UHFFFAOYSA-N
MW444.46 g/mol
LogP1.78
Rot. Bonds5

About [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate

[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate (PubChem CID 90939358) has the molecular formula C17H17FN2O7S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate
PubChem CID90939358
Molecular FormulaC17H17FN2O7S2
Molecular Weight444.46 g/mol
Exact Mass444.05
IUPAC Name[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)c(Cc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C17H17FN2O7S2/c1-10-3-4-15(27-28(2,23)24)12(5-10)6-11-7-13(18)17(14(21)8-11)20-9-16(22)19-29(20,25)26/h3-5,7-9,19,21-22H,6H2,1-2H3
InChIKeyOYTWDJKJELSMGZ-UHFFFAOYSA-N
XLogP1.78
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate?
The IUPAC name of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate (CID 90939358) is [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate.
What is the SMILES notation for [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate?
The canonical SMILES for [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate is Cc1ccc(OS(C)(=O)=O)c(Cc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2)c1.
What is the InChIKey of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate?
The InChIKey is OYTWDJKJELSMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O7S2/c1-10-3-4-15(27-28(2,23)24)12(5-10)6-11-7-13(18)17(14(21)8-11)20-9-16(22)19-29(20,25)26/h3-5,7-9,19,21-22H,6H2,1-2H3.
What are the key properties of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate?
[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate has a molecular weight of 444.46 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl] methanesulfonate is sourced from PubChem (CID 90939358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).