4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid

C10H16F2O4S — CID 84809118

IUPAC4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESCCCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-2-3-4-9(8(13)14)5-6-17(15,16)7-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyJZBBRIUZKJNYBI-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.70
Rot. Bonds4

About 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid

4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84809118) has the molecular formula C10H16F2O4S and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
PubChem CID84809118
Molecular FormulaC10H16F2O4S
Molecular Weight270.30 g/mol
Exact Mass270.07
IUPAC Name4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESCCCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-2-3-4-9(8(13)14)5-6-17(15,16)7-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyJZBBRIUZKJNYBI-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84813121
methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84816032
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104650576
3-ethyl-1,1-dioxothiane-3-carboxylic acid
CID 84779128
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812
1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid
CID 115337871
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 83046824
4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
CID 82237024
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (CID 84809118) is 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is CCCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is JZBBRIUZKJNYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4S/c1-2-3-4-9(8(13)14)5-6-17(15,16)7-10(9,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 270.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84809118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).