adamantane;difluoromethanesulfonic acid

C11H18F2O3S — CID 161485826

IUPACadamantane;difluoromethanesulfonic acid
SMILESC1C2CC3CC1CC(C2)C3.O=S(=O)(O)C(F)F
InChIInChI=1S/C10H16.CH2F2O3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1(3)7(4,5)6/h7-10H,1-6H2;1H,(H,4,5,6)
InChIKeyWEYQMQHLYBDLAI-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.93
Rot. Bonds1

About adamantane;difluoromethanesulfonic acid

adamantane;difluoromethanesulfonic acid (PubChem CID 161485826) has the molecular formula C11H18F2O3S and a molecular weight of 268.32 g/mol. Its IUPAC name is adamantane;difluoromethanesulfonic acid.

Molecular Properties

Compound Nameadamantane;difluoromethanesulfonic acid
PubChem CID161485826
Molecular FormulaC11H18F2O3S
Molecular Weight268.32 g/mol
Exact Mass268.09
IUPAC Nameadamantane;difluoromethanesulfonic acid
SMILESC1C2CC3CC1CC(C2)C3.O=S(=O)(O)C(F)F
InChIInChI=1S/C10H16.CH2F2O3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1(3)7(4,5)6/h7-10H,1-6H2;1H,(H,4,5,6)
InChIKeyWEYQMQHLYBDLAI-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082468
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
2-Adamantyl(difluoro)methanesulfonic acid
CID 23082500
2-(2-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082524
[1-Adamantyl(dimethyl)-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57122465
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
2-(1-Adamantyl)-1,1-difluoroethanesulfinic acid
CID 68787321
3-(1-Adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88575540
1-(1-Adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
CID 89236167
2-(1-Adamantyl)-1,1,2-trifluoroethanesulfonic acid
CID 90071062

Frequently Asked Questions

What is the IUPAC name of adamantane;difluoromethanesulfonic acid?
The IUPAC name of adamantane;difluoromethanesulfonic acid (CID 161485826) is adamantane;difluoromethanesulfonic acid.
What is the SMILES notation for adamantane;difluoromethanesulfonic acid?
The canonical SMILES for adamantane;difluoromethanesulfonic acid is C1C2CC3CC1CC(C2)C3.O=S(=O)(O)C(F)F.
What is the InChIKey of adamantane;difluoromethanesulfonic acid?
The InChIKey is WEYQMQHLYBDLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.CH2F2O3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1(3)7(4,5)6/h7-10H,1-6H2;1H,(H,4,5,6).
What are the key properties of adamantane;difluoromethanesulfonic acid?
adamantane;difluoromethanesulfonic acid has a molecular weight of 268.32 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;difluoromethanesulfonic acid is sourced from PubChem (CID 161485826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).