4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid

C10H16F2O4S — CID 84809120

IUPAC4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-7(2)5-9(8(13)14)6-17(15,16)4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyCIMNPTHACUCFHN-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.56
Rot. Bonds3

About 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid

4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84809120) has the molecular formula C10H16F2O4S and a molecular weight of 270.30 g/mol. Its IUPAC name is 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid
PubChem CID84809120
Molecular FormulaC10H16F2O4S
Molecular Weight270.30 g/mol
Exact Mass270.07
IUPAC Name4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-7(2)5-9(8(13)14)6-17(15,16)4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyCIMNPTHACUCFHN-UHFFFAOYSA-N
XLogP1.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.56
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
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
3,3-Dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
CID 91186027
4-Fluoro-3-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84781151
4,4-Difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84783339
3-Ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84789666
4,4-Difluoro-3-propylthiane-3-carboxylic acid
CID 84789719
2-(3,3-Difluoro-1,1-dioxothian-4-yl)acetic acid
CID 84792113
2-(4,4-Difluoro-1,1-dioxothian-3-yl)acetic acid
CID 84792114
3,3-Difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
CID 84792116
4,4-Difluoro-3-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84792117

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid (CID 84809120) is 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid is CC(C)CC1(C(=O)O)CS(=O)(=O)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is CIMNPTHACUCFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4S/c1-7(2)5-9(8(13)14)6-17(15,16)4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid?
4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 270.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84809120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).