2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid

C9H16F2O5S — CID 139523501

IUPAC2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid
SMILESCC(C)CCC(=O)OCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C9H16F2O5S/c1-7(2)3-4-8(12)16-5-9(10,11)6-17(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyRTEJMRUSWFKTSX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.49
Rot. Bonds7

About 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid

2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid (PubChem CID 139523501) has the molecular formula C9H16F2O5S and a molecular weight of 274.28 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid
PubChem CID139523501
Molecular FormulaC9H16F2O5S
Molecular Weight274.28 g/mol
Exact Mass274.07
IUPAC Name2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid
SMILESCC(C)CCC(=O)OCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C9H16F2O5S/c1-7(2)3-4-8(12)16-5-9(10,11)6-17(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyRTEJMRUSWFKTSX-UHFFFAOYSA-N
XLogP1.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid (CID 139523501) is 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid is CC(C)CCC(=O)OCC(F)(F)CS(=O)(=O)O.
What is the InChIKey of 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid?
The InChIKey is RTEJMRUSWFKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O5S/c1-7(2)3-4-8(12)16-5-9(10,11)6-17(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid?
2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid has a molecular weight of 274.28 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 139523501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).