4,4-difluorobutylsulfamic acid

C4H9F2NO3S — CID 175159593

IUPAC4,4-difluorobutylsulfamic acid
SMILESO=S(=O)(O)NCCCC(F)F
InChIInChI=1S/C4H9F2NO3S/c5-4(6)2-1-3-7-11(8,9)10/h4,7H,1-3H2,(H,8,9,10)
InChIKeyZYWUMFVEDILNFJ-UHFFFAOYSA-N
MW189.18 g/mol
LogP0.42
Rot. Bonds5

About 4,4-difluorobutylsulfamic acid

4,4-difluorobutylsulfamic acid (PubChem CID 175159593) has the molecular formula C4H9F2NO3S and a molecular weight of 189.18 g/mol. Its IUPAC name is 4,4-difluorobutylsulfamic acid.

Molecular Properties

Compound Name4,4-difluorobutylsulfamic acid
PubChem CID175159593
Molecular FormulaC4H9F2NO3S
Molecular Weight189.18 g/mol
Exact Mass189.03
IUPAC Name4,4-difluorobutylsulfamic acid
SMILESO=S(=O)(O)NCCCC(F)F
InChIInChI=1S/C4H9F2NO3S/c5-4(6)2-1-3-7-11(8,9)10/h4,7H,1-3H2,(H,8,9,10)
InChIKeyZYWUMFVEDILNFJ-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoropropylsulfamic acid
CID 17804131
1-Fluorobutylsulfamic acid
CID 20542132
N-(2,2,2-trifluoroethylsulfamoyl)butan-1-amine
CID 22621393
Butan-1-amine;trifluoromethanesulfonic acid
CID 71816272
2,2-Difluoroethylsulfamic acid
CID 86632792
(2,2-Difluorocyclobutyl)sulfamic acid
CID 148939328
(3,3-Difluorocyclobutyl)sulfamic acid
CID 149280995
4-Fluorobutylsulfamic acid
CID 163287147
4,4-Difluorobutan-1-amine;trifluoromethanesulfonic acid
CID 175158572
2,4-Difluorobutan-1-amine;trifluoromethanesulfonic acid
CID 175158575
4,4,4-Trifluorobutylsulfamic acid
CID 175160357
1,1,1-Trifluoro-3-(sulfinoamino)propane
CID 17933132

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobutylsulfamic acid?
The IUPAC name of 4,4-difluorobutylsulfamic acid (CID 175159593) is 4,4-difluorobutylsulfamic acid.
What is the SMILES notation for 4,4-difluorobutylsulfamic acid?
The canonical SMILES for 4,4-difluorobutylsulfamic acid is O=S(=O)(O)NCCCC(F)F.
What is the InChIKey of 4,4-difluorobutylsulfamic acid?
The InChIKey is ZYWUMFVEDILNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F2NO3S/c5-4(6)2-1-3-7-11(8,9)10/h4,7H,1-3H2,(H,8,9,10).
What are the key properties of 4,4-difluorobutylsulfamic acid?
4,4-difluorobutylsulfamic acid has a molecular weight of 189.18 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutylsulfamic acid is sourced from PubChem (CID 175159593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).