2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate

C8H13F2NO3S — CID 139356331

IUPAC2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate
SMILESC#CC(F)(F)COS(=O)(=O)NC(C)CC
InChIInChI=1S/C8H13F2NO3S/c1-4-7(3)11-15(12,13)14-6-8(9,10)5-2/h2,7,11H,4,6H2,1,3H3
InChIKeyYQOAFCCDRDFAIP-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.90
Rot. Bonds6

About 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate

2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate (PubChem CID 139356331) has the molecular formula C8H13F2NO3S and a molecular weight of 241.26 g/mol. Its IUPAC name is 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate.

Molecular Properties

Compound Name2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate
PubChem CID139356331
Molecular FormulaC8H13F2NO3S
Molecular Weight241.26 g/mol
Exact Mass241.06
IUPAC Name2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate
SMILESC#CC(F)(F)COS(=O)(=O)NC(C)CC
InChIInChI=1S/C8H13F2NO3S/c1-4-7(3)11-15(12,13)14-6-8(9,10)5-2/h2,7,11H,4,6H2,1,3H3
InChIKeyYQOAFCCDRDFAIP-UHFFFAOYSA-N
XLogP0.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate?
The IUPAC name of 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate (CID 139356331) is 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate.
What is the SMILES notation for 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate?
The canonical SMILES for 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate is C#CC(F)(F)COS(=O)(=O)NC(C)CC.
What is the InChIKey of 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate?
The InChIKey is YQOAFCCDRDFAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3S/c1-4-7(3)11-15(12,13)14-6-8(9,10)5-2/h2,7,11H,4,6H2,1,3H3.
What are the key properties of 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate?
2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate has a molecular weight of 241.26 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobut-3-ynyl N-butan-2-ylsulfamate is sourced from PubChem (CID 139356331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).