3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate

C10H20FNO4S — CID 88575500

IUPAC3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NCF
InChIInChI=1S/C10H20FNO4S/c1-4-10(2,3)9(13)16-6-5-7-17(14,15)12-8-11/h12H,4-8H2,1-3H3
InChIKeyBPOBKHDBQSKPGP-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.20
Rot. Bonds8

About 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate

3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate (PubChem CID 88575500) has the molecular formula C10H20FNO4S and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate
PubChem CID88575500
Molecular FormulaC10H20FNO4S
Molecular Weight269.34 g/mol
Exact Mass269.11
IUPAC Name3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NCF
InChIInChI=1S/C10H20FNO4S/c1-4-10(2,3)9(13)16-6-5-7-17(14,15)12-8-11/h12H,4-8H2,1-3H3
InChIKeyBPOBKHDBQSKPGP-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate (CID 88575500) is 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCS(=O)(=O)NCF.
What is the InChIKey of 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate?
The InChIKey is BPOBKHDBQSKPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO4S/c1-4-10(2,3)9(13)16-6-5-7-17(14,15)12-8-11/h12H,4-8H2,1-3H3.
What are the key properties of 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate?
3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate has a molecular weight of 269.34 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfamoyl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 88575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).