2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid

C10H16F2O6S — CID 163750336

IUPAC2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid
SMILESCC(C)(C)OC(=O)CCC(F)(F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H16F2O6S/c1-9(2,3)18-8(15)4-5-10(11,12)19(16,17)6-7(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyLDHLRGNTURANPG-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.20
Rot. Bonds6

About 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid

2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid (PubChem CID 163750336) has the molecular formula C10H16F2O6S and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid
PubChem CID163750336
Molecular FormulaC10H16F2O6S
Molecular Weight302.30 g/mol
Exact Mass302.06
IUPAC Name2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid
SMILESCC(C)(C)OC(=O)CCC(F)(F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H16F2O6S/c1-9(2,3)18-8(15)4-5-10(11,12)19(16,17)6-7(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyLDHLRGNTURANPG-UHFFFAOYSA-N
XLogP1.20
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid?
The IUPAC name of 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid (CID 163750336) is 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid.
What is the SMILES notation for 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid?
The canonical SMILES for 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid is CC(C)(C)OC(=O)CCC(F)(F)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid?
The InChIKey is LDHLRGNTURANPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O6S/c1-9(2,3)18-8(15)4-5-10(11,12)19(16,17)6-7(13)14/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid?
2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid has a molecular weight of 302.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid is sourced from PubChem (CID 163750336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).