4-chlorosulfonyl-4,4-difluorobutanoic acid

C4H5ClF2O4S — CID 88677459

IUPAC4-chlorosulfonyl-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)S(=O)(=O)Cl
InChIInChI=1S/C4H5ClF2O4S/c5-12(10,11)4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyQCDODTSTTLTNQR-UHFFFAOYSA-N
MW222.60 g/mol
LogP1.01
Rot. Bonds4

About 4-chlorosulfonyl-4,4-difluorobutanoic acid

4-chlorosulfonyl-4,4-difluorobutanoic acid (PubChem CID 88677459) has the molecular formula C4H5ClF2O4S and a molecular weight of 222.60 g/mol. Its IUPAC name is 4-chlorosulfonyl-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-4,4-difluorobutanoic acid
PubChem CID88677459
Molecular FormulaC4H5ClF2O4S
Molecular Weight222.60 g/mol
Exact Mass221.96
IUPAC Name4-chlorosulfonyl-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)S(=O)(=O)Cl
InChIInChI=1S/C4H5ClF2O4S/c5-12(10,11)4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyQCDODTSTTLTNQR-UHFFFAOYSA-N
XLogP1.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.60
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-4,4-difluorobutanoic acid?
The IUPAC name of 4-chlorosulfonyl-4,4-difluorobutanoic acid (CID 88677459) is 4-chlorosulfonyl-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-chlorosulfonyl-4,4-difluorobutanoic acid?
The canonical SMILES for 4-chlorosulfonyl-4,4-difluorobutanoic acid is O=C(O)CCC(F)(F)S(=O)(=O)Cl.
What is the InChIKey of 4-chlorosulfonyl-4,4-difluorobutanoic acid?
The InChIKey is QCDODTSTTLTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClF2O4S/c5-12(10,11)4(6,7)2-1-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 4-chlorosulfonyl-4,4-difluorobutanoic acid?
4-chlorosulfonyl-4,4-difluorobutanoic acid has a molecular weight of 222.60 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-4,4-difluorobutanoic acid is sourced from PubChem (CID 88677459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).