4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C16H24F4O10S — CID 118311359

IUPAC4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC1(C)OCC(C2OC(C)(C)OC2COC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)O1
InChIInChI=1S/C16H24F4O10S/c1-13(2)27-8-10(28-13)11-9(29-14(3,4)30-11)7-26-12(21)25-6-5-15(17,18)16(19,20)31(22,23)24/h9-11H,5-8H2,1-4H3,(H,22,23,24)
InChIKeyKACZBMQVYUVTDF-UHFFFAOYSA-N
MW484.42 g/mol
LogP2.32
Rot. Bonds8

About 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 118311359) has the molecular formula C16H24F4O10S and a molecular weight of 484.42 g/mol. Its IUPAC name is 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID118311359
Molecular FormulaC16H24F4O10S
Molecular Weight484.42 g/mol
Exact Mass484.10
IUPAC Name4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC1(C)OCC(C2OC(C)(C)OC2COC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)O1
InChIInChI=1S/C16H24F4O10S/c1-13(2)27-8-10(28-13)11-9(29-14(3,4)30-11)7-26-12(21)25-6-5-15(17,18)16(19,20)31(22,23)24/h9-11H,5-8H2,1-4H3,(H,22,23,24)
InChIKeyKACZBMQVYUVTDF-UHFFFAOYSA-N
XLogP2.32
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid with MolForge

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Related Compounds

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate
CID 118047583
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
(4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 155196447
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 101115463
N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 14055190
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049
[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 18634361
3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl acetate
CID 164889178
[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 58649054
7-[2-[[(3aR,5R,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoroheptanoic acid
CID 89309319

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 118311359) is 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CC1(C)OCC(C2OC(C)(C)OC2COC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)O1.
What is the InChIKey of 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is KACZBMQVYUVTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F4O10S/c1-13(2)27-8-10(28-13)11-9(29-14(3,4)30-11)7-26-12(21)25-6-5-15(17,18)16(19,20)31(22,23)24/h9-11H,5-8H2,1-4H3,(H,22,23,24).
What are the key properties of 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 484.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 118311359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).