4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid

C11H16F2O4S — CID 84812423

IUPAC4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCC2)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H16F2O4S/c12-11(13)7-18(16,17)5-4-10(11,9(14)15)6-8-2-1-3-8/h8H,1-7H2,(H,14,15)
InChIKeyJZLVAFDFTCVVPC-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.70
Rot. Bonds3

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

4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84812423) has the molecular formula C11H16F2O4S and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
PubChem CID84812423
Molecular FormulaC11H16F2O4S
Molecular Weight282.31 g/mol
Exact Mass282.07
IUPAC Name4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCC2)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H16F2O4S/c12-11(13)7-18(16,17)5-4-10(11,9(14)15)6-8-2-1-3-8/h8H,1-7H2,(H,14,15)
InChIKeyJZLVAFDFTCVVPC-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
3,3-Dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoic acid
CID 91186027
4-(Cyclobutylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84803914
3-(Cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84803916
4-(Cyclopentylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84807408
3-(Cyclopentylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84807410
4-(Cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84808370
3-(Cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84808371
3,3-Difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylic acid
CID 84809117
4-Butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84809118
4,4-Difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylic acid
CID 84809120
3-Butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84809121

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (CID 84812423) is 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(CC2CCC2)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is JZLVAFDFTCVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O4S/c12-11(13)7-18(16,17)5-4-10(11,9(14)15)6-8-2-1-3-8/h8H,1-7H2,(H,14,15).
What are the key properties of 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 282.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84812423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).