2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid

C14H22F2O5S — CID 88851004

IUPAC2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F2O5S/c15-14(16,22(18,19)20)8-21-7-12(17)13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,17H,1-8H2,(H,18,19,20)
InChIKeyQPNBCAWPCDCRNV-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.06
Rot. Bonds6

About 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid

2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid (PubChem CID 88851004) has the molecular formula C14H22F2O5S and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid
PubChem CID88851004
Molecular FormulaC14H22F2O5S
Molecular Weight340.39 g/mol
Exact Mass340.12
IUPAC Name2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F2O5S/c15-14(16,22(18,19)20)8-21-7-12(17)13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,17H,1-8H2,(H,18,19,20)
InChIKeyQPNBCAWPCDCRNV-UHFFFAOYSA-N
XLogP2.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid (CID 88851004) is 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)COCC(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is QPNBCAWPCDCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O5S/c15-14(16,22(18,19)20)8-21-7-12(17)13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,17H,1-8H2,(H,18,19,20).
What are the key properties of 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid?
2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 340.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 88851004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).