2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid

C7H13FO3S — CID 81227547

IUPAC2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCCF
InChIInChI=1S/C7H13FO3S/c1-7(2,6(9)10)12(11)5-3-4-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyYBHKSVWBCJXKTC-UHFFFAOYSA-N
MW196.24 g/mol
LogP0.96
Rot. Bonds5

About 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid

2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid (PubChem CID 81227547) has the molecular formula C7H13FO3S and a molecular weight of 196.24 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid
PubChem CID81227547
Molecular FormulaC7H13FO3S
Molecular Weight196.24 g/mol
Exact Mass196.06
IUPAC Name2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCCF
InChIInChI=1S/C7H13FO3S/c1-7(2,6(9)10)12(11)5-3-4-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyYBHKSVWBCJXKTC-UHFFFAOYSA-N
XLogP0.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-pentylsulfinylpropanoic acid
CID 81229860
2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid
CID 81229258
2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
CID 81229453
2-(2,2-difluoroethylsulfinyl)-2-methylpropanoic acid
CID 81230859
2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 81228339
2-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoic acid
CID 81229670
2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid
CID 106455747
2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid
CID 81229868
2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
CID 106728557
2-(ethoxymethylsulfinyl)-2-methylpropanoic acid
CID 81228613
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
1-(3-fluoropropylsulfinyl)-2-methylpropan-2-amine
CID 81188432

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid (CID 81227547) is 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)CCCF.
What is the InChIKey of 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid?
The InChIKey is YBHKSVWBCJXKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO3S/c1-7(2,6(9)10)12(11)5-3-4-8/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid?
2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid has a molecular weight of 196.24 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid is sourced from PubChem (CID 81227547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).