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

C10H16F2O4S — CID 84809121

IUPAC3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-2-3-4-9(8(13)14)7-17(15,16)6-5-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyYIKRPLPUEBOVET-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.70
Rot. Bonds4

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

3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84809121) has the molecular formula C10H16F2O4S and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
PubChem CID84809121
Molecular FormulaC10H16F2O4S
Molecular Weight270.30 g/mol
Exact Mass270.07
IUPAC Name3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-2-3-4-9(8(13)14)7-17(15,16)6-5-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyYIKRPLPUEBOVET-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

2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
3,3-Dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
CID 91186027
2-Butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid
CID 141018072
2-(3-Fluoro-1,1-dioxothian-3-yl)acetic acid
CID 83820761
4-Butyl-3-fluorothiane-4-carboxylic acid
CID 84787536
3-Butyl-4-fluorothiane-3-carboxylic acid
CID 84787539

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid (CID 84809121) is 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is CCCCC1(C(=O)O)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is YIKRPLPUEBOVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4S/c1-2-3-4-9(8(13)14)7-17(15,16)6-5-10(9,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid?
3-butyl-4,4-difluoro-1,1-dioxothiane-3-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 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84809121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).