4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate

C11H12F3O4S- — CID 159761716

IUPAC4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(CC[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3O4S/c1-7-2-4-9(19(16,17)18)8(6-7)3-5-10(15)11(12,13)14/h2,4,6,10,15H,3,5H2,1H3,(H,16,17,18)/p-1/t10-/m1/s1
InChIKeyNEZAJVQOBCLQTA-SNVBAGLBSA-M
MW297.27 g/mol
LogP1.75
Rot. Bonds4

About 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate

4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate (PubChem CID 159761716) has the molecular formula C11H12F3O4S- and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate.

Molecular Properties

Compound Name4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate
PubChem CID159761716
Molecular FormulaC11H12F3O4S-
Molecular Weight297.27 g/mol
Exact Mass297.04
IUPAC Name4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(CC[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3O4S/c1-7-2-4-9(19(16,17)18)8(6-7)3-5-10(15)11(12,13)14/h2,4,6,10,15H,3,5H2,1H3,(H,16,17,18)/p-1/t10-/m1/s1
InChIKeyNEZAJVQOBCLQTA-SNVBAGLBSA-M
XLogP1.75
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate?
The IUPAC name of 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate (CID 159761716) is 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate.
What is the SMILES notation for 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate?
The canonical SMILES for 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(CC[C@@H](O)C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate?
The InChIKey is NEZAJVQOBCLQTA-SNVBAGLBSA-M. The full InChI is InChI=1S/C11H13F3O4S/c1-7-2-4-9(19(16,17)18)8(6-7)3-5-10(15)11(12,13)14/h2,4,6,10,15H,3,5H2,1H3,(H,16,17,18)/p-1/t10-/m1/s1.
What are the key properties of 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate?
4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate has a molecular weight of 297.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate is sourced from PubChem (CID 159761716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).