5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid

C18H25F3O5S — CID 152664991

IUPAC5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid
SMILESCCCCCCCCCCS(=O)(=O)c1ccc(OC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C18H25F3O5S/c1-2-3-4-5-6-7-8-9-12-27(24,25)14-10-11-16(26-18(19,20)21)15(13-14)17(22)23/h10-11,13H,2-9,12H2,1H3,(H,22,23)
InChIKeyZKIAMULQHPLFEW-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.20
Rot. Bonds12

About 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid

5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid (PubChem CID 152664991) has the molecular formula C18H25F3O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid
PubChem CID152664991
Molecular FormulaC18H25F3O5S
Molecular Weight410.45 g/mol
Exact Mass410.14
IUPAC Name5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid
SMILESCCCCCCCCCCS(=O)(=O)c1ccc(OC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C18H25F3O5S/c1-2-3-4-5-6-7-8-9-12-27(24,25)14-10-11-16(26-18(19,20)21)15(13-14)17(22)23/h10-11,13H,2-9,12H2,1H3,(H,22,23)
InChIKeyZKIAMULQHPLFEW-UHFFFAOYSA-N
XLogP5.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid (CID 152664991) is 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid is CCCCCCCCCCS(=O)(=O)c1ccc(OC(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid?
The InChIKey is ZKIAMULQHPLFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O5S/c1-2-3-4-5-6-7-8-9-12-27(24,25)14-10-11-16(26-18(19,20)21)15(13-14)17(22)23/h10-11,13H,2-9,12H2,1H3,(H,22,23).
What are the key properties of 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid?
5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylsulfonyl-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 152664991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).