5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid

C28H38F4O7S — CID 89285717

IUPAC5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
SMILESO=C(OCC(CCC(F)(F)C(F)(F)S(=O)(=O)O)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38F4O7S/c29-27(30,28(31,32)40(35,36)37)2-1-22(39-24(34)26-12-19-6-20(13-26)8-21(7-19)14-26)15-38-23(33)25-9-16-3-17(10-25)5-18(4-16)11-25/h16-22H,1-15H2,(H,35,36,37)
InChIKeyVCNUNLHBNLEJSU-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.77
Rot. Bonds10

About 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid

5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid (PubChem CID 89285717) has the molecular formula C28H38F4O7S and a molecular weight of 594.66 g/mol. Its IUPAC name is 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
PubChem CID89285717
Molecular FormulaC28H38F4O7S
Molecular Weight594.66 g/mol
Exact Mass594.23
IUPAC Name5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
SMILESO=C(OCC(CCC(F)(F)C(F)(F)S(=O)(=O)O)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38F4O7S/c29-27(30,28(31,32)40(35,36)37)2-1-22(39-24(34)26-12-19-6-20(13-26)8-21(7-19)14-26)15-38-23(33)25-9-16-3-17(10-25)5-18(4-16)11-25/h16-22H,1-15H2,(H,35,36,37)
InChIKeyVCNUNLHBNLEJSU-UHFFFAOYSA-N
XLogP5.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid with MolForge

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Related Compounds

[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
CID 67966975
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid
CID 166866682
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100558
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 89094414
2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
CID 89449458
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
CID 88856240

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The IUPAC name of 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid (CID 89285717) is 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid.
What is the SMILES notation for 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The canonical SMILES for 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid is O=C(OCC(CCC(F)(F)C(F)(F)S(=O)(=O)O)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The InChIKey is VCNUNLHBNLEJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F4O7S/c29-27(30,28(31,32)40(35,36)37)2-1-22(39-24(34)26-12-19-6-20(13-26)8-21(7-19)14-26)15-38-23(33)25-9-16-3-17(10-25)5-18(4-16)11-25/h16-22H,1-15H2,(H,35,36,37).
What are the key properties of 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid has a molecular weight of 594.66 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid is sourced from PubChem (CID 89285717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).