2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C19H26F4O7S — CID 165088501

IUPAC2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C3)C2)C(C)(F)F
InChIInChI=1S/C19H26F4O7S/c1-10(16(3,20)21)29-14(24)17-5-12-4-13(6-17)8-18(7-12,9-17)15(25)30-11(2)19(22,23)31(26,27)28/h10-13H,4-9H2,1-3H3,(H,26,27,28)
InChIKeyLNMOUFHRDRTUDW-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.57
Rot. Bonds7

About 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 165088501) has the molecular formula C19H26F4O7S and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID165088501
Molecular FormulaC19H26F4O7S
Molecular Weight474.47 g/mol
Exact Mass474.13
IUPAC Name2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C3)C2)C(C)(F)F
InChIInChI=1S/C19H26F4O7S/c1-10(16(3,20)21)29-14(24)17-5-12-4-13(6-17)8-18(7-12,9-17)15(25)30-11(2)19(22,23)31(26,27)28/h10-13H,4-9H2,1-3H3,(H,26,27,28)
InChIKeyLNMOUFHRDRTUDW-UHFFFAOYSA-N
XLogP3.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 165088501) is 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C3)C2)C(C)(F)F.
What is the InChIKey of 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is LNMOUFHRDRTUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4O7S/c1-10(16(3,20)21)29-14(24)17-5-12-4-13(6-17)8-18(7-12,9-17)15(25)30-11(2)19(22,23)31(26,27)28/h10-13H,4-9H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 474.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 165088501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).