2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid

C9H16F2O4S — CID 87340192

IUPAC2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)F
InChIInChI=1S/C9H16F2O4S/c1-9(2,3)7(8(12)13)16(14,15)5-4-6(10)11/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyZLOBZJFZFLFUHW-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.56
Rot. Bonds5

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

2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid (PubChem CID 87340192) has the molecular formula C9H16F2O4S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
PubChem CID87340192
Molecular FormulaC9H16F2O4S
Molecular Weight258.29 g/mol
Exact Mass258.07
IUPAC Name2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)F
InChIInChI=1S/C9H16F2O4S/c1-9(2,3)7(8(12)13)16(14,15)5-4-6(10)11/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyZLOBZJFZFLFUHW-UHFFFAOYSA-N
XLogP1.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.56
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)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid (CID 87340192) is 2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid?
The InChIKey is ZLOBZJFZFLFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4S/c1-9(2,3)7(8(12)13)16(14,15)5-4-6(10)11/h6-7H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid?
2-(3,3-difluoropropylsulfonyl)-3,3-dimethylbutanoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.56, 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87340192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).