2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine

C19H33F2NO5S — CID 46900982

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H18F2O5S.C6H15N/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4-7(5-2)6-3/h8-10H,1-7H2,(H,17,18,19);4-6H2,1-3H3
InChIKeySBYFJFODRNZPFD-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.57
Rot. Bonds7

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine (PubChem CID 46900982) has the molecular formula C19H33F2NO5S and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine
PubChem CID46900982
Molecular FormulaC19H33F2NO5S
Molecular Weight425.54 g/mol
Exact Mass425.20
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H18F2O5S.C6H15N/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4-7(5-2)6-3/h8-10H,1-7H2,(H,17,18,19);4-6H2,1-3H3
InChIKeySBYFJFODRNZPFD-UHFFFAOYSA-N
XLogP3.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine (CID 46900982) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine is CCN(CC)CC.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine?
The InChIKey is SBYFJFODRNZPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O5S.C6H15N/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4-7(5-2)6-3/h8-10H,1-7H2,(H,17,18,19);4-6H2,1-3H3.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine has a molecular weight of 425.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 46900982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).