2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid

C19H29F3O4S — CID 58079138

IUPAC2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1c(F)c(C)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C19H29F3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-26-18-16(21)14(2)15(20)17(22)19(18)27(23,24)25/h3-13H2,1-2H3,(H,23,24,25)
InChIKeyUAQZSDOVHBUWJZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.96
Rot. Bonds13

About 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid

2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid (PubChem CID 58079138) has the molecular formula C19H29F3O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid
PubChem CID58079138
Molecular FormulaC19H29F3O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1c(F)c(C)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C19H29F3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-26-18-16(21)14(2)15(20)17(22)19(18)27(23,24)25/h3-13H2,1-2H3,(H,23,24,25)
InChIKeyUAQZSDOVHBUWJZ-UHFFFAOYSA-N
XLogP5.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid?
The IUPAC name of 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid (CID 58079138) is 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid is CCCCCCCCCCCCOc1c(F)c(C)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid?
The InChIKey is UAQZSDOVHBUWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-26-18-16(21)14(2)15(20)17(22)19(18)27(23,24)25/h3-13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid?
2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid has a molecular weight of 410.50 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid is sourced from PubChem (CID 58079138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).