[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate

C19H35F6NO12S2 — CID 87850882

IUPAC[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate
SMILESCC(C)(COCC(C)(COCC(F)(F)F)COS(=O)(=O)O)COCC(C)(COCC(F)(F)F)COS(=O)(=O)NO
InChIInChI=1S/C19H35F6NO12S2/c1-15(2,6-34-8-17(4,12-38-40(30,31)32)10-36-14-19(23,24)25)5-33-7-16(3,9-35-13-18(20,21)22)11-37-39(28,29)26-27/h26-27H,5-14H2,1-4H3,(H,30,31,32)
InChIKeyVYLUBDHEMHCFKD-UHFFFAOYSA-N
MW647.61 g/mol
LogP2.28
Rot. Bonds21

About [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate

[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate (PubChem CID 87850882) has the molecular formula C19H35F6NO12S2 and a molecular weight of 647.61 g/mol. Its IUPAC name is [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate
PubChem CID87850882
Molecular FormulaC19H35F6NO12S2
Molecular Weight647.61 g/mol
Exact Mass647.15
IUPAC Name[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate
SMILESCC(C)(COCC(C)(COCC(F)(F)F)COS(=O)(=O)O)COCC(C)(COCC(F)(F)F)COS(=O)(=O)NO
InChIInChI=1S/C19H35F6NO12S2/c1-15(2,6-34-8-17(4,12-38-40(30,31)32)10-36-14-19(23,24)25)5-33-7-16(3,9-35-13-18(20,21)22)11-37-39(28,29)26-27/h26-27H,5-14H2,1-4H3,(H,30,31,32)
InChIKeyVYLUBDHEMHCFKD-UHFFFAOYSA-N
XLogP2.28
TPSA176.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate?
The IUPAC name of [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate (CID 87850882) is [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate.
What is the SMILES notation for [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate?
The canonical SMILES for [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate is CC(C)(COCC(C)(COCC(F)(F)F)COS(=O)(=O)O)COCC(C)(COCC(F)(F)F)COS(=O)(=O)NO.
What is the InChIKey of [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate?
The InChIKey is VYLUBDHEMHCFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F6NO12S2/c1-15(2,6-34-8-17(4,12-38-40(30,31)32)10-36-14-19(23,24)25)5-33-7-16(3,9-35-13-18(20,21)22)11-37-39(28,29)26-27/h26-27H,5-14H2,1-4H3,(H,30,31,32).
What are the key properties of [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate?
[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate has a molecular weight of 647.61 g/mol, XLogP of 2.28, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate is sourced from PubChem (CID 87850882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).