1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid

C16H21F3O3S — CID 58445662

IUPAC1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid
SMILESCC(CC1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C16H21F3O3S/c1-15(16(17,18)19,23(20,21)22)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-7H2,1H3,(H,20,21,22)
InChIKeyUCHCXFTWZWRGGJ-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.68
Rot. Bonds3

About 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid

1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid (PubChem CID 58445662) has the molecular formula C16H21F3O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid
PubChem CID58445662
Molecular FormulaC16H21F3O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid
SMILESCC(CC1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C16H21F3O3S/c1-15(16(17,18)19,23(20,21)22)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-7H2,1H3,(H,20,21,22)
InChIKeyUCHCXFTWZWRGGJ-UHFFFAOYSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid (CID 58445662) is 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid is CC(CC1CC2CC1C1C3C=CC(C3)C21)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid?
The InChIKey is UCHCXFTWZWRGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3S/c1-15(16(17,18)19,23(20,21)22)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-7H2,1H3,(H,20,21,22).
What are the key properties of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid?
1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid has a molecular weight of 350.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid is sourced from PubChem (CID 58445662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).