2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate

C16H26F2O3S — CID 157315713

IUPAC2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESCC(C)COS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F2O3S/c1-11(2)9-21-22(19,20)16(17,18)10-15-6-12-3-13(7-15)5-14(4-12)8-15/h11-14H,3-10H2,1-2H3
InChIKeyPKMAQYHAOSZWPD-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.19
Rot. Bonds6

About 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate

2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate (PubChem CID 157315713) has the molecular formula C16H26F2O3S and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate
PubChem CID157315713
Molecular FormulaC16H26F2O3S
Molecular Weight336.44 g/mol
Exact Mass336.16
IUPAC Name2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESCC(C)COS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F2O3S/c1-11(2)9-21-22(19,20)16(17,18)10-15-6-12-3-13(7-15)5-14(4-12)8-15/h11-14H,3-10H2,1-2H3
InChIKeyPKMAQYHAOSZWPD-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate (CID 157315713) is 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate is CC(C)COS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The InChIKey is PKMAQYHAOSZWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O3S/c1-11(2)9-21-22(19,20)16(17,18)10-15-6-12-3-13(7-15)5-14(4-12)8-15/h11-14H,3-10H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate has a molecular weight of 336.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 157315713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).