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

C16H15FN2O7S2 — CID 91154013

IUPAC[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1Cc1cc(O)c(N2C=C(O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C16H15FN2O7S2/c1-27(22,23)26-14-5-3-2-4-11(14)6-10-7-12(17)16(13(20)8-10)19-9-15(21)18-28(19,24)25/h2-5,7-9,18,20-21H,6H2,1H3
InChIKeyXGMZJZLJTJPJEQ-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.47
Rot. Bonds5

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

[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl] methanesulfonate (PubChem CID 91154013) has the molecular formula C16H15FN2O7S2 and a molecular weight of 430.44 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]phenyl] 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]phenyl] methanesulfonate
PubChem CID91154013
Molecular FormulaC16H15FN2O7S2
Molecular Weight430.44 g/mol
Exact Mass430.03
IUPAC Name[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1Cc1cc(O)c(N2C=C(O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C16H15FN2O7S2/c1-27(22,23)26-14-5-3-2-4-11(14)6-10-7-12(17)16(13(20)8-10)19-9-15(21)18-28(19,24)25/h2-5,7-9,18,20-21H,6H2,1H3
InChIKeyXGMZJZLJTJPJEQ-UHFFFAOYSA-N
XLogP1.47
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.47
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]phenyl] 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]phenyl] methanesulfonate (CID 91154013) is [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl] 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]phenyl] 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]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1Cc1cc(O)c(N2C=C(O)NS2(=O)=O)c(F)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]phenyl] methanesulfonate?
The InChIKey is XGMZJZLJTJPJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O7S2/c1-27(22,23)26-14-5-3-2-4-11(14)6-10-7-12(17)16(13(20)8-10)19-9-15(21)18-28(19,24)25/h2-5,7-9,18,20-21H,6H2,1H3.
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]phenyl] methanesulfonate?
[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl] methanesulfonate has a molecular weight of 430.44 g/mol, XLogP of 1.47, 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]phenyl] methanesulfonate is sourced from PubChem (CID 91154013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).