2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate

C8H13FNO8S2- — CID 170528993

IUPAC2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate
SMILESCCCC(=O)NS(=O)(=O)CC(=O)OCC(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H14FNO8S2/c1-2-3-7(11)10-19(13,14)5-8(12)18-4-6(9)20(15,16)17/h6H,2-5H2,1H3,(H,10,11)(H,15,16,17)/p-1
InChIKeyRVNVQSKBYGVZJM-UHFFFAOYSA-M
MW334.32 g/mol
LogP-1.38
Rot. Bonds8

About 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate

2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate (PubChem CID 170528993) has the molecular formula C8H13FNO8S2- and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate
PubChem CID170528993
Molecular FormulaC8H13FNO8S2-
Molecular Weight334.32 g/mol
Exact Mass334.01
IUPAC Name2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate
SMILESCCCC(=O)NS(=O)(=O)CC(=O)OCC(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H14FNO8S2/c1-2-3-7(11)10-19(13,14)5-8(12)18-4-6(9)20(15,16)17/h6H,2-5H2,1H3,(H,10,11)(H,15,16,17)/p-1
InChIKeyRVNVQSKBYGVZJM-UHFFFAOYSA-M
XLogP-1.38
TPSA146.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(Acetylsulfamoyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90380821
2-Fluoropropyl 2-(butanoylsulfamoyl)acetate
CID 163848299
2-(2,2,3,3,4,4,4-Heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate
CID 163871503
2-[2-(Butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonic acid
CID 168145377
2-(2,2-Dimethylbutanoylsulfamoyl)ethyl 2-fluoropropanoate
CID 167650689

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate?
The IUPAC name of 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate (CID 170528993) is 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate.
What is the SMILES notation for 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate?
The canonical SMILES for 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate is CCCC(=O)NS(=O)(=O)CC(=O)OCC(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate?
The InChIKey is RVNVQSKBYGVZJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14FNO8S2/c1-2-3-7(11)10-19(13,14)5-8(12)18-4-6(9)20(15,16)17/h6H,2-5H2,1H3,(H,10,11)(H,15,16,17)/p-1.
What are the key properties of 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate?
2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate has a molecular weight of 334.32 g/mol, XLogP of -1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate is sourced from PubChem (CID 170528993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).