3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate

C11H13F3O4S — CID 86761982

IUPAC3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
SMILESCC(O)CCOS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c1-8(15)6-7-18-19(16,17)10-5-3-2-4-9(10)11(12,13)14/h2-5,8,15H,6-7H2,1H3
InChIKeyAHLVMWDLOCCBRM-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.18
Rot. Bonds5

About 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate

3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate (PubChem CID 86761982) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
PubChem CID86761982
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
SMILESCC(O)CCOS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c1-8(15)6-7-18-19(16,17)10-5-3-2-4-9(10)11(12,13)14/h2-5,8,15H,6-7H2,1H3
InChIKeyAHLVMWDLOCCBRM-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate
CID 166570781
N-cyclohexyl-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 136517168
N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104593954
N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754908
N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 104556465
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-N-propan-2-ylacetamide
CID 8815605
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 78786931
4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 115658301
N-(3-amino-4-methylpentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 119992166

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate (CID 86761982) is 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate is CC(O)CCOS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is AHLVMWDLOCCBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4S/c1-8(15)6-7-18-19(16,17)10-5-3-2-4-9(10)11(12,13)14/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate?
3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 298.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 86761982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).