4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid

C7H11FO4S — CID 83820760

IUPAC4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CF)CCS(=O)(=O)CC1
InChIInChI=1S/C7H11FO4S/c8-5-7(6(9)10)1-3-13(11,12)4-2-7/h1-5H2,(H,9,10)
InChIKeyMNHDLZAPGOQIMX-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.24
Rot. Bonds2

About 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid

4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 83820760) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID83820760
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CF)CCS(=O)(=O)CC1
InChIInChI=1S/C7H11FO4S/c8-5-7(6(9)10)1-3-13(11,12)4-2-7/h1-5H2,(H,9,10)
InChIKeyMNHDLZAPGOQIMX-UHFFFAOYSA-N
XLogP0.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.24
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
2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
2-(3-Fluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87341156
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
2-(3-Fluoro-1,1-dioxothian-3-yl)acetic acid
CID 83820761
1,1-Dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid
CID 83919616
3-Fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84024029
4-Fluorotetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 84024030

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid (CID 83820760) is 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(CF)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is MNHDLZAPGOQIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c8-5-7(6(9)10)1-3-13(11,12)4-2-7/h1-5H2,(H,9,10).
What are the key properties of 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid?
4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 83820760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).