3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C25H35F6NO5S2 — CID 58122724

IUPAC3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35F6NO5S2/c26-23(27,25(30,31)39(35,36)37)24(28,29)38(33,34)32(13-21-7-15-1-16(8-21)3-17(2-15)9-21)14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2,(H,35,36,37)
InChIKeyBETZDHWTDDZJIF-UHFFFAOYSA-N
MW607.68 g/mol
LogP5.76
Rot. Bonds9

About 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58122724) has the molecular formula C25H35F6NO5S2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58122724
Molecular FormulaC25H35F6NO5S2
Molecular Weight607.68 g/mol
Exact Mass607.19
IUPAC Name3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35F6NO5S2/c26-23(27,25(30,31)39(35,36)37)24(28,29)38(33,34)32(13-21-7-15-1-16(8-21)3-17(2-15)9-21)14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2,(H,35,36,37)
InChIKeyBETZDHWTDDZJIF-UHFFFAOYSA-N
XLogP5.76
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58122724) is 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is BETZDHWTDDZJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F6NO5S2/c26-23(27,25(30,31)39(35,36)37)24(28,29)38(33,34)32(13-21-7-15-1-16(8-21)3-17(2-15)9-21)14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2,(H,35,36,37).
What are the key properties of 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 607.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58122724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).