[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate

C19H20N2O7S2 — CID 91019997

IUPAC[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc2c(cc1Cc1ccc(N3C=C(O)NS3(=O)=O)c(O)c1)CCC2
InChIInChI=1S/C19H20N2O7S2/c1-29(24,25)28-18-10-14-4-2-3-13(14)9-15(18)7-12-5-6-16(17(22)8-12)21-11-19(23)20-30(21,26)27/h5-6,8-11,20,22-23H,2-4,7H2,1H3
InChIKeyWZLDDJQYFDQBII-UHFFFAOYSA-N
MW452.51 g/mol
LogP1.82
Rot. Bonds5

About [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate

[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate (PubChem CID 91019997) has the molecular formula C19H20N2O7S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate
PubChem CID91019997
Molecular FormulaC19H20N2O7S2
Molecular Weight452.51 g/mol
Exact Mass452.07
IUPAC Name[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc2c(cc1Cc1ccc(N3C=C(O)NS3(=O)=O)c(O)c1)CCC2
InChIInChI=1S/C19H20N2O7S2/c1-29(24,25)28-18-10-14-4-2-3-13(14)9-15(18)7-12-5-6-16(17(22)8-12)21-11-19(23)20-30(21,26)27/h5-6,8-11,20,22-23H,2-4,7H2,1H3
InChIKeyWZLDDJQYFDQBII-UHFFFAOYSA-N
XLogP1.82
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate?
The IUPAC name of [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate (CID 91019997) is [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate.
What is the SMILES notation for [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate?
The canonical SMILES for [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate is CS(=O)(=O)Oc1cc2c(cc1Cc1ccc(N3C=C(O)NS3(=O)=O)c(O)c1)CCC2.
What is the InChIKey of [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate?
The InChIKey is WZLDDJQYFDQBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S2/c1-29(24,25)28-18-10-14-4-2-3-13(14)9-15(18)7-12-5-6-16(17(22)8-12)21-11-19(23)20-30(21,26)27/h5-6,8-11,20,22-23H,2-4,7H2,1H3.
What are the key properties of [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate?
[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate has a molecular weight of 452.51 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate is sourced from PubChem (CID 91019997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).