3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid

C9H14F2O4S — CID 84805320

IUPAC3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C9H14F2O4S/c1-2-3-8(7(12)13)4-5-16(14,15)6-9(8,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyKUTZOULMAUSUIT-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.31
Rot. Bonds3

About 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid

3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid (PubChem CID 84805320) has the molecular formula C9H14F2O4S and a molecular weight of 256.27 g/mol. Its IUPAC name is 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid
PubChem CID84805320
Molecular FormulaC9H14F2O4S
Molecular Weight256.27 g/mol
Exact Mass256.06
IUPAC Name3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C9H14F2O4S/c1-2-3-8(7(12)13)4-5-16(14,15)6-9(8,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyKUTZOULMAUSUIT-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.31
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
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-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341580
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
4-Methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
CID 22144022
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid (CID 84805320) is 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid is CCCC1(C(=O)O)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid?
The InChIKey is KUTZOULMAUSUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4S/c1-2-3-8(7(12)13)4-5-16(14,15)6-9(8,10)11/h2-6H2,1H3,(H,12,13).
What are the key properties of 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid?
3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid has a molecular weight of 256.27 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 3,3-difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid is sourced from PubChem (CID 84805320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).