3-(3-fluoropropylsulfonyl)propanoic acid

C6H11FO4S — CID 81105443

IUPAC3-(3-fluoropropylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCCF
InChIInChI=1S/C6H11FO4S/c7-3-1-4-12(10,11)5-2-6(8)9/h1-5H2,(H,8,9)
InChIKeyKYOGGMGZHHXVSQ-UHFFFAOYSA-N
MW198.21 g/mol
LogP0.24
Rot. Bonds6

About 3-(3-fluoropropylsulfonyl)propanoic acid

3-(3-fluoropropylsulfonyl)propanoic acid (PubChem CID 81105443) has the molecular formula C6H11FO4S and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-(3-fluoropropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoropropylsulfonyl)propanoic acid
PubChem CID81105443
Molecular FormulaC6H11FO4S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name3-(3-fluoropropylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCCF
InChIInChI=1S/C6H11FO4S/c7-3-1-4-12(10,11)5-2-6(8)9/h1-5H2,(H,8,9)
InChIKeyKYOGGMGZHHXVSQ-UHFFFAOYSA-N
XLogP0.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(Butylsulphonyl)-propanoic acid
CID 4290313
3-(Methylsulfonyl)propanoic acid
CID 120308
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)propanoic acid
CID 86040710
3-(Ethenesulfonyl)propanoic acid
CID 13931129
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Propane-2-sulfonyl)propanoic acid
CID 24692632
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331
3-(Cyclopentanesulfonyl)propanoic acid
CID 24711582
3-(2-Carboxy-ethanesulfinyl)-propionic acid
CID 2828740

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropylsulfonyl)propanoic acid?
The IUPAC name of 3-(3-fluoropropylsulfonyl)propanoic acid (CID 81105443) is 3-(3-fluoropropylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(3-fluoropropylsulfonyl)propanoic acid?
The canonical SMILES for 3-(3-fluoropropylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CCCF.
What is the InChIKey of 3-(3-fluoropropylsulfonyl)propanoic acid?
The InChIKey is KYOGGMGZHHXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO4S/c7-3-1-4-12(10,11)5-2-6(8)9/h1-5H2,(H,8,9).
What are the key properties of 3-(3-fluoropropylsulfonyl)propanoic acid?
3-(3-fluoropropylsulfonyl)propanoic acid has a molecular weight of 198.21 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropylsulfonyl)propanoic acid is sourced from PubChem (CID 81105443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).