1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate

C20H27F4O6S- — CID 162503954

IUPAC1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)CC(C1(O)CCCC1)(C3)C2
InChIInChI=1S/C20H28F4O6S/c21-19(22,20(23,24)31(27,28)29)5-6-30-15(25)16-8-13-7-14(9-16)11-17(10-13,12-16)18(26)3-1-2-4-18/h13-14,26H,1-12H2,(H,27,28,29)/p-1
InChIKeyKFFWBZKSKIDMEV-UHFFFAOYSA-M
MW471.49 g/mol
LogP3.58
Rot. Bonds7

About 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate (PubChem CID 162503954) has the molecular formula C20H27F4O6S- and a molecular weight of 471.49 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate
PubChem CID162503954
Molecular FormulaC20H27F4O6S-
Molecular Weight471.49 g/mol
Exact Mass471.15
IUPAC Name1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)CC(C1(O)CCCC1)(C3)C2
InChIInChI=1S/C20H28F4O6S/c21-19(22,20(23,24)31(27,28)29)5-6-30-15(25)16-8-13-7-14(9-16)11-17(10-13,12-16)18(26)3-1-2-4-18/h13-14,26H,1-12H2,(H,27,28,29)/p-1
InChIKeyKFFWBZKSKIDMEV-UHFFFAOYSA-M
XLogP3.58
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.58
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'}

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Related Compounds

sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100558
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate
CID 140667882
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
CID 140639452
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate (CID 162503954) is 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)CC(C1(O)CCCC1)(C3)C2.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate?
The InChIKey is KFFWBZKSKIDMEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28F4O6S/c21-19(22,20(23,24)31(27,28)29)5-6-30-15(25)16-8-13-7-14(9-16)11-17(10-13,12-16)18(26)3-1-2-4-18/h13-14,26H,1-12H2,(H,27,28,29)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate has a molecular weight of 471.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate is sourced from PubChem (CID 162503954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).