1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate

C15H21F2O5S- — CID 155764690

IUPAC1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
SMILESCCC(C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2)S(=O)(=O)[O-]
InChIInChI=1S/C15H22F2O5S/c1-2-12(23(19,20)21)15(16,17)13(18)22-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3,(H,19,20,21)/p-1
InChIKeyXDGBSMGTLTZYNH-UHFFFAOYSA-M
MW351.39 g/mol
LogP2.46
Rot. Bonds5

About 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate

1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate (PubChem CID 155764690) has the molecular formula C15H21F2O5S- and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate.

Molecular Properties

Compound Name1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
PubChem CID155764690
Molecular FormulaC15H21F2O5S-
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
SMILESCCC(C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2)S(=O)(=O)[O-]
InChIInChI=1S/C15H22F2O5S/c1-2-12(23(19,20)21)15(16,17)13(18)22-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3,(H,19,20,21)/p-1
InChIKeyXDGBSMGTLTZYNH-UHFFFAOYSA-M
XLogP2.46
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 118909140
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate
CID 155764704
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
1-adamantyl 2,2-difluoroacetate
CID 58225853
2-(1-adamantyloxy)-2,2-difluoroacetate
CID 162451011

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate?
The IUPAC name of 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate (CID 155764690) is 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate.
What is the SMILES notation for 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate?
The canonical SMILES for 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate is CCC(C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2)S(=O)(=O)[O-].
What is the InChIKey of 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate?
The InChIKey is XDGBSMGTLTZYNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F2O5S/c1-2-12(23(19,20)21)15(16,17)13(18)22-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate?
1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate has a molecular weight of 351.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate is sourced from PubChem (CID 155764690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).