3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid

C9H15F3O4S — CID 87341580

IUPAC3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-8(2,3)6(7(13)14)17(15,16)5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyBVZNKLUMXJYJPN-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.85
Rot. Bonds4

About 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid

3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid (PubChem CID 87341580) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
PubChem CID87341580
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Name3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-8(2,3)6(7(13)14)17(15,16)5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyBVZNKLUMXJYJPN-UHFFFAOYSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid (CID 87341580) is 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid is CC(C)(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The InChIKey is BVZNKLUMXJYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-8(2,3)6(7(13)14)17(15,16)5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid has a molecular weight of 276.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid is sourced from PubChem (CID 87341580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).