[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate

C16H19FN2O7S2 — CID 174569001

IUPAC[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1Cc1cc(O)c(N2CC(O)NS2(O)O)c(F)c1
InChIInChI=1S/C16H19FN2O7S2/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/h2-5,7-8,15,18,20-21,24-25H,6,9H2,1H3
InChIKeyKHLFYNKRRHTOEC-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.77
Rot. Bonds5

About [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate

[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate (PubChem CID 174569001) has the molecular formula C16H19FN2O7S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
PubChem CID174569001
Molecular FormulaC16H19FN2O7S2
Molecular Weight434.47 g/mol
Exact Mass434.06
IUPAC Name[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1Cc1cc(O)c(N2CC(O)NS2(O)O)c(F)c1
InChIInChI=1S/C16H19FN2O7S2/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/h2-5,7-8,15,18,20-21,24-25H,6,9H2,1H3
InChIKeyKHLFYNKRRHTOEC-UHFFFAOYSA-N
XLogP1.77
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate with MolForge

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Related Compounds

1,2,5-Thiadiazolidin-3-one, 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-, 1,1-dioxide
CID 24856341
N-[4-fluoro-2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]methanesulfonamide
CID 17747086
N-[4-fluoro-2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]ethanesulfonamide
CID 17747088
N-[4-fluoro-2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]propane-2-sulfonamide
CID 17747116
N-[4-fluoro-2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-1-phenylmethanesulfonamide
CID 17747118
Methanesulfonic acid 2-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-benzyl]-4-methylphenyl ester
CID 17747195
[2-[[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-5-methylphenyl] methanesulfonate
CID 17747196
[2-[[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylphenyl] methanesulfonate
CID 17747197
[2-[[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
CID 17747228
N-[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide
CID 17747229
N-[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 17747230
N-[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]methanesulfonamide
CID 17747231

Frequently Asked Questions

What is the IUPAC name of [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate (CID 174569001) is [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1Cc1cc(O)c(N2CC(O)NS2(O)O)c(F)c1.
What is the InChIKey of [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
The InChIKey is KHLFYNKRRHTOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O7S2/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/h2-5,7-8,15,18,20-21,24-25H,6,9H2,1H3.
What are the key properties of [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate has a molecular weight of 434.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 174569001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).