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

C10H14F2O4S — CID 84808370

IUPAC4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H14F2O4S/c11-10(12)6-17(15,16)4-3-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyKMASMHBHYZERGA-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.31
Rot. Bonds3

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

4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84808370) has the molecular formula C10H14F2O4S and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
PubChem CID84808370
Molecular FormulaC10H14F2O4S
Molecular Weight268.28 g/mol
Exact Mass268.06
IUPAC Name4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C10H14F2O4S/c11-10(12)6-17(15,16)4-3-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyKMASMHBHYZERGA-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-Dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylic acid
CID 62389917
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
2,3-Bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
CID 87352986
2-[2,2-Bis(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
CID 87352988
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-Ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
CID 175185766
1-(3,3-Difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid
CID 175364885
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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid (CID 84808370) is 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(CC2CC2)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is KMASMHBHYZERGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4S/c11-10(12)6-17(15,16)4-3-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14).
What are the key properties of 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid?
4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84808370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).