5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid

C19H33F2NO5S2 — CID 89153490

IUPAC5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H33F2NO5S2/c1-4-16(19(20,21)17(3,5-2)29(25,26)27)28(23,24)22-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16,22H,4-12H2,1-3H3,(H,25,26,27)
InChIKeyCFCOAEVEBFILIB-UHFFFAOYSA-N
MW457.61 g/mol
LogP3.59
Rot. Bonds9

About 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid

5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid (PubChem CID 89153490) has the molecular formula C19H33F2NO5S2 and a molecular weight of 457.61 g/mol. Its IUPAC name is 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
PubChem CID89153490
Molecular FormulaC19H33F2NO5S2
Molecular Weight457.61 g/mol
Exact Mass457.18
IUPAC Name5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H33F2NO5S2/c1-4-16(19(20,21)17(3,5-2)29(25,26)27)28(23,24)22-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16,22H,4-12H2,1-3H3,(H,25,26,27)
InChIKeyCFCOAEVEBFILIB-UHFFFAOYSA-N
XLogP3.59
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.59
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 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
The IUPAC name of 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid (CID 89153490) is 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid.
What is the SMILES notation for 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
The canonical SMILES for 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid is CCC(C(F)(F)C(C)(CC)S(=O)(=O)O)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
The InChIKey is CFCOAEVEBFILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2NO5S2/c1-4-16(19(20,21)17(3,5-2)29(25,26)27)28(23,24)22-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16,22H,4-12H2,1-3H3,(H,25,26,27).
What are the key properties of 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid?
5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid has a molecular weight of 457.61 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylmethylsulfamoyl)-4,4-difluoro-3-methylheptane-3-sulfonic acid is sourced from PubChem (CID 89153490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).