4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid

C10H11F3O4S — CID 87402451

IUPAC4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(OCCC(F)(F)F)c1
InChIInChI=1S/C10H11F3O4S/c1-7-2-3-9(18(14,15)16)8(6-7)17-5-4-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyKLELASSZHYFBIQ-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.57
Rot. Bonds4

About 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid

4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid (PubChem CID 87402451) has the molecular formula C10H11F3O4S and a molecular weight of 284.25 g/mol. Its IUPAC name is 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid
PubChem CID87402451
Molecular FormulaC10H11F3O4S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(OCCC(F)(F)F)c1
InChIInChI=1S/C10H11F3O4S/c1-7-2-3-9(18(14,15)16)8(6-7)17-5-4-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyKLELASSZHYFBIQ-UHFFFAOYSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 64200843
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CID 84700843
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CID 102261050
CID 102261050
CID 3080899
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CID 22467267
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CID 4173441
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid (CID 87402451) is 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(OCCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid?
The InChIKey is KLELASSZHYFBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O4S/c1-7-2-3-9(18(14,15)16)8(6-7)17-5-4-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid?
4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid has a molecular weight of 284.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,3,3-trifluoropropoxy)benzenesulfonic acid is sourced from PubChem (CID 87402451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).