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

C10H16F2O4S — CID 84809117

IUPAC3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-7(2)5-9(8(13)14)3-4-17(15,16)6-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyNMHLSUYBYAXXFN-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.56
Rot. Bonds3

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

3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84809117) has the molecular formula C10H16F2O4S and a molecular weight of 270.30 g/mol. Its IUPAC name is 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID84809117
Molecular FormulaC10H16F2O4S
Molecular Weight270.30 g/mol
Exact Mass270.07
IUPAC Name3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H16F2O4S/c1-7(2)5-9(8(13)14)3-4-17(15,16)6-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyNMHLSUYBYAXXFN-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-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
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
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
3,3-Dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
CID 91186027
4-Methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
CID 22144022
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(3,3,3-Trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441935
2-[1-(2,2-Difluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442924
2-(1,1-Dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid
CID 79425104
2-(1,1-Dioxothiolan-3-yl)-4,4-difluorobutanoic acid
CID 79425653

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid (CID 84809117) is 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid is CC(C)CC1(C(=O)O)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is NMHLSUYBYAXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4S/c1-7(2)5-9(8(13)14)3-4-17(15,16)6-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid?
3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-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 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84809117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).