2-(3,3-difluoropropylsulfonyl)propanoic acid

C6H10F2O4S — CID 84681631

IUPAC2-(3,3-difluoropropylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCC(F)F
InChIInChI=1S/C6H10F2O4S/c1-4(6(9)10)13(11,12)3-2-5(7)8/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyNCSGNPPLOBPNHW-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.53
Rot. Bonds5

About 2-(3,3-difluoropropylsulfonyl)propanoic acid

2-(3,3-difluoropropylsulfonyl)propanoic acid (PubChem CID 84681631) has the molecular formula C6H10F2O4S and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfonyl)propanoic acid
PubChem CID84681631
Molecular FormulaC6H10F2O4S
Molecular Weight216.20 g/mol
Exact Mass216.03
IUPAC Name2-(3,3-difluoropropylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCC(F)F
InChIInChI=1S/C6H10F2O4S/c1-4(6(9)10)13(11,12)3-2-5(7)8/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyNCSGNPPLOBPNHW-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfonyl)propanoic acid?
The IUPAC name of 2-(3,3-difluoropropylsulfonyl)propanoic acid (CID 84681631) is 2-(3,3-difluoropropylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(3,3-difluoropropylsulfonyl)propanoic acid?
The canonical SMILES for 2-(3,3-difluoropropylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfonyl)propanoic acid?
The InChIKey is NCSGNPPLOBPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O4S/c1-4(6(9)10)13(11,12)3-2-5(7)8/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(3,3-difluoropropylsulfonyl)propanoic acid?
2-(3,3-difluoropropylsulfonyl)propanoic acid has a molecular weight of 216.20 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfonyl)propanoic acid is sourced from PubChem (CID 84681631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).