adamantane;methoxycarbonyl difluoromethanesulfonate

C13H20F2O5S — CID 157076813

IUPACadamantane;methoxycarbonyl difluoromethanesulfonate
SMILESC1C2CC3CC1CC(C2)C3.COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C10H16.C3H4F2O5S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-9-3(6)10-11(7,8)2(4)5/h7-10H,1-6H2;2H,1H3
InChIKeyADBIXYANGWRBQE-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.15
Rot. Bonds2

About adamantane;methoxycarbonyl difluoromethanesulfonate

adamantane;methoxycarbonyl difluoromethanesulfonate (PubChem CID 157076813) has the molecular formula C13H20F2O5S and a molecular weight of 326.36 g/mol. Its IUPAC name is adamantane;methoxycarbonyl difluoromethanesulfonate.

Molecular Properties

Compound Nameadamantane;methoxycarbonyl difluoromethanesulfonate
PubChem CID157076813
Molecular FormulaC13H20F2O5S
Molecular Weight326.36 g/mol
Exact Mass326.10
IUPAC Nameadamantane;methoxycarbonyl difluoromethanesulfonate
SMILESC1C2CC3CC1CC(C2)C3.COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C10H16.C3H4F2O5S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-9-3(6)10-11(7,8)2(4)5/h7-10H,1-6H2;2H,1H3
InChIKeyADBIXYANGWRBQE-UHFFFAOYSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of adamantane;methoxycarbonyl difluoromethanesulfonate?
The IUPAC name of adamantane;methoxycarbonyl difluoromethanesulfonate (CID 157076813) is adamantane;methoxycarbonyl difluoromethanesulfonate.
What is the SMILES notation for adamantane;methoxycarbonyl difluoromethanesulfonate?
The canonical SMILES for adamantane;methoxycarbonyl difluoromethanesulfonate is C1C2CC3CC1CC(C2)C3.COC(=O)OS(=O)(=O)C(F)F.
What is the InChIKey of adamantane;methoxycarbonyl difluoromethanesulfonate?
The InChIKey is ADBIXYANGWRBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C3H4F2O5S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-9-3(6)10-11(7,8)2(4)5/h7-10H,1-6H2;2H,1H3.
What are the key properties of adamantane;methoxycarbonyl difluoromethanesulfonate?
adamantane;methoxycarbonyl difluoromethanesulfonate has a molecular weight of 326.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;methoxycarbonyl difluoromethanesulfonate is sourced from PubChem (CID 157076813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).