2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane

C15H29F3O4S — CID 157183639

IUPAC2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane
SMILESCCCCCCCCCC(C)(C)C.O=C(O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C13H28.C2HF3O4S/c1-5-6-7-8-9-10-11-12-13(2,3)4;3-2(4,1(6)7)10(5,8)9/h5-12H2,1-4H3;(H,6,7)
InChIKeyAOVXHJZBYJRTEL-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.14
Rot. Bonds9

About 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane

2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane (PubChem CID 157183639) has the molecular formula C15H29F3O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane.

Molecular Properties

Compound Name2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane
PubChem CID157183639
Molecular FormulaC15H29F3O4S
Molecular Weight362.45 g/mol
Exact Mass362.17
IUPAC Name2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane
SMILESCCCCCCCCCC(C)(C)C.O=C(O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C13H28.C2HF3O4S/c1-5-6-7-8-9-10-11-12-13(2,3)4;3-2(4,1(6)7)10(5,8)9/h5-12H2,1-4H3;(H,6,7)
InChIKeyAOVXHJZBYJRTEL-UHFFFAOYSA-N
XLogP5.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylnonane;fluoromethane
CID 158057771
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,2-difluoroheptanoic acid
CID 14928309
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698
2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride
CID 164590098
potassium;2,2-difluoro-2-fluorosulfonylacetic acid;hydride
CID 174884700
2,2-dimethylnonadecane;oxosilane
CID 158610214
2-methyl-2-(2-methylnonan-2-yl)propanedioic acid
CID 175181388
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
2,2,3,3-tetramethylheptadecanoic acid
CID 54420506
2,2-dimethylundecane;hydrobromide
CID 172814192

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane?
The IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane (CID 157183639) is 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane.
What is the SMILES notation for 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane?
The canonical SMILES for 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane is CCCCCCCCCC(C)(C)C.O=C(O)C(F)(F)S(=O)(=O)F.
What is the InChIKey of 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane?
The InChIKey is AOVXHJZBYJRTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28.C2HF3O4S/c1-5-6-7-8-9-10-11-12-13(2,3)4;3-2(4,1(6)7)10(5,8)9/h5-12H2,1-4H3;(H,6,7).
What are the key properties of 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane?
2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane has a molecular weight of 362.45 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane is sourced from PubChem (CID 157183639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).