3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid

C7H11FO4S — CID 84781150

IUPAC3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCS(=O)(=O)CC1F
InChIInChI=1S/C7H11FO4S/c1-7(6(9)10)2-3-13(11,12)4-5(7)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyGDSRQQPOPBRWOL-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.23
Rot. Bonds1

About 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid

3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84781150) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
PubChem CID84781150
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCS(=O)(=O)CC1F
InChIInChI=1S/C7H11FO4S/c1-7(6(9)10)2-3-13(11,12)4-5(7)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyGDSRQQPOPBRWOL-UHFFFAOYSA-N
XLogP0.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
4-Methanesulfonyl-2,2-dimethylbutanoic acid
CID 62740238
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 21341070
2-(3-Fluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87341156
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341580
3,3-Dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 18374701
2-[1-(2-Fluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 80694876
2-[1-(3-Fluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 81105933
2-(1,1-Dioxo-1lambda6-thian-4-yl)-2-fluoroacetic acid
CID 81357640
4-(Fluoromethyl)thiane-4-carboxylic acid
CID 83816753
4-(Fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
CID 83820760

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid (CID 84781150) is 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid is CC1(C(=O)O)CCS(=O)(=O)CC1F.
What is the InChIKey of 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is GDSRQQPOPBRWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c1-7(6(9)10)2-3-13(11,12)4-5(7)8/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid?
3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84781150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).