5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol

C13H19F2O5S- — CID 59602078

IUPAC5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol
SMILES[O-]OOSC(F)(F)COCC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C13H20F2O5S/c14-13(15,21-20-19-17)7-18-6-12-3-8-1-9(4-12)11(16)10(2-8)5-12/h8-11,16-17H,1-7H2/p-1
InChIKeyUUMPQWMVEYNSOC-UHFFFAOYSA-M
MW325.35 g/mol
LogP1.65
Rot. Bonds7

About 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol

5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol (PubChem CID 59602078) has the molecular formula C13H19F2O5S- and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol.

Molecular Properties

Compound Name5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol
PubChem CID59602078
Molecular FormulaC13H19F2O5S-
Molecular Weight325.35 g/mol
Exact Mass325.09
IUPAC Name5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol
SMILES[O-]OOSC(F)(F)COCC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C13H20F2O5S/c14-13(15,21-20-19-17)7-18-6-12-3-8-1-9(4-12)11(16)10(2-8)5-12/h8-11,16-17H,1-7H2/p-1
InChIKeyUUMPQWMVEYNSOC-UHFFFAOYSA-M
XLogP1.65
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol?
The IUPAC name of 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol (CID 59602078) is 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol.
What is the SMILES notation for 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol?
The canonical SMILES for 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol is [O-]OOSC(F)(F)COCC12CC3CC(C1)C(O)C(C3)C2.
What is the InChIKey of 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol?
The InChIKey is UUMPQWMVEYNSOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20F2O5S/c14-13(15,21-20-19-17)7-18-6-12-3-8-1-9(4-12)11(16)10(2-8)5-12/h8-11,16-17H,1-7H2/p-1.
What are the key properties of 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol?
5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol has a molecular weight of 325.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol is sourced from PubChem (CID 59602078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).