2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C16H28F2O7S — CID 148620652

IUPAC2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)CC(C)(C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O)C(C)C
InChIInChI=1S/C16H28F2O7S/c1-11(2)10-15(5,12(3)4)13(19)24-8-6-7-9-25-14(20)16(17,18)26(21,22)23/h11-12H,6-10H2,1-5H3,(H,21,22,23)
InChIKeyNGFAEISWWRTFGT-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.04
Rot. Bonds11

About 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 148620652) has the molecular formula C16H28F2O7S and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID148620652
Molecular FormulaC16H28F2O7S
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)CC(C)(C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O)C(C)C
InChIInChI=1S/C16H28F2O7S/c1-11(2)10-15(5,12(3)4)13(19)24-8-6-7-9-25-14(20)16(17,18)26(21,22)23/h11-12H,6-10H2,1-5H3,(H,21,22,23)
InChIKeyNGFAEISWWRTFGT-UHFFFAOYSA-N
XLogP3.04
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 148620652) is 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(C)CC(C)(C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O)C(C)C.
What is the InChIKey of 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is NGFAEISWWRTFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2O7S/c1-11(2)10-15(5,12(3)4)13(19)24-8-6-7-9-25-14(20)16(17,18)26(21,22)23/h11-12H,6-10H2,1-5H3,(H,21,22,23).
What are the key properties of 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 402.46 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 148620652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).