1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid

C16H30F2O5S — CID 89404275

IUPAC1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid
SMILESCCC(C)(C)CC(C)(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C16H30F2O5S/c1-8-13(3,4)10-15(7,14(5,6)9-2)12(19)23-11-16(17,18)24(20,21)22/h8-11H2,1-7H3,(H,20,21,22)
InChIKeyIZDVQMRPLNFGAT-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.28
Rot. Bonds9

About 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid

1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid (PubChem CID 89404275) has the molecular formula C16H30F2O5S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid
PubChem CID89404275
Molecular FormulaC16H30F2O5S
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid
SMILESCCC(C)(C)CC(C)(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C16H30F2O5S/c1-8-13(3,4)10-15(7,14(5,6)9-2)12(19)23-11-16(17,18)24(20,21)22/h8-11H2,1-7H3,(H,20,21,22)
InChIKeyIZDVQMRPLNFGAT-UHFFFAOYSA-N
XLogP4.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.28
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 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid (CID 89404275) is 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid is CCC(C)(C)CC(C)(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)CC.
What is the InChIKey of 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid?
The InChIKey is IZDVQMRPLNFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O5S/c1-8-13(3,4)10-15(7,14(5,6)9-2)12(19)23-11-16(17,18)24(20,21)22/h8-11H2,1-7H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid has a molecular weight of 372.47 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 89404275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).