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

C16H28F2O7S — CID 163802492

IUPAC2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)C[C@](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)/t15-/m0/s1
InChIKeyNGFAEISWWRTFGT-HNNXBMFYSA-N
MW402.46 g/mol
LogP3.04
Rot. Bonds11

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

2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 163802492) has the molecular formula C16H28F2O7S and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID163802492
Molecular FormulaC16H28F2O7S
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)C[C@](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)/t15-/m0/s1
InChIKeyNGFAEISWWRTFGT-HNNXBMFYSA-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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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123158747
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
2-(dipropylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate;ethane
CID 142590810
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933
6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125949
6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125945
1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid
CID 90394998
2-[ethyl(propyl)amino]ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 118568248
2,3-dimethylbutan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 90329075
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 163802492) is 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(C)C[C@](C)(C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)O)C(C)C.
What is the InChIKey of 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is NGFAEISWWRTFGT-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of 2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[4-[(2S)-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-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 163802492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).