1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid

C15H20F2O7S — CID 130375767

IUPAC1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O7S/c16-15(17,25(19,20)21)12(18)22-8-13-5-9-3-10(6-13)14(11(4-9)7-13)23-1-2-24-14/h9-11H,1-8H2,(H,19,20,21)
InChIKeySMEOQBQRTAOXSJ-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.58
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid (PubChem CID 130375767) has the molecular formula C15H20F2O7S and a molecular weight of 382.38 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
PubChem CID130375767
Molecular FormulaC15H20F2O7S
Molecular Weight382.38 g/mol
Exact Mass382.09
IUPAC Name1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O7S/c16-15(17,25(19,20)21)12(18)22-8-13-5-9-3-10(6-13)14(11(4-9)7-13)23-1-2-24-14/h9-11H,1-8H2,(H,19,20,21)
InChIKeySMEOQBQRTAOXSJ-UHFFFAOYSA-N
XLogP1.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid (CID 130375767) is 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid is O=C(OCC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid?
The InChIKey is SMEOQBQRTAOXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O7S/c16-15(17,25(19,20)21)12(18)22-8-13-5-9-3-10(6-13)14(11(4-9)7-13)23-1-2-24-14/h9-11H,1-8H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid has a molecular weight of 382.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid is sourced from PubChem (CID 130375767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).