2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride

C7H12F4O4S2 — CID 158948499

IUPAC2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride
SMILESCC(F)(F)CCC(CS(=O)(=O)F)CS(=O)(=O)F
InChIInChI=1S/C7H12F4O4S2/c1-7(8,9)3-2-6(4-16(10,12)13)5-17(11,14)15/h6H,2-5H2,1H3
InChIKeyPDBIWMAIGDBGDR-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.64
Rot. Bonds7

About 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride

2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride (PubChem CID 158948499) has the molecular formula C7H12F4O4S2 and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride.

Molecular Properties

Compound Name2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride
PubChem CID158948499
Molecular FormulaC7H12F4O4S2
Molecular Weight300.30 g/mol
Exact Mass300.01
IUPAC Name2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride
SMILESCC(F)(F)CCC(CS(=O)(=O)F)CS(=O)(=O)F
InChIInChI=1S/C7H12F4O4S2/c1-7(8,9)3-2-6(4-16(10,12)13)5-17(11,14)15/h6H,2-5H2,1H3
InChIKeyPDBIWMAIGDBGDR-UHFFFAOYSA-N
XLogP1.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride?
The IUPAC name of 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride (CID 158948499) is 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride.
What is the SMILES notation for 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride?
The canonical SMILES for 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride is CC(F)(F)CCC(CS(=O)(=O)F)CS(=O)(=O)F.
What is the InChIKey of 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride?
The InChIKey is PDBIWMAIGDBGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4O4S2/c1-7(8,9)3-2-6(4-16(10,12)13)5-17(11,14)15/h6H,2-5H2,1H3.
What are the key properties of 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride?
2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride has a molecular weight of 300.30 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutyl)propane-1,3-disulfonyl fluoride is sourced from PubChem (CID 158948499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).