[3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate

C17H16ClF3O5S — CID 57132325

IUPAC[3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OCCCO)cc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H16ClF3O5S/c1-11-7-13(25-6-2-5-22)10-14(8-11)26-27(23,24)16-9-12(17(19,20)21)3-4-15(16)18/h3-4,7-10,22H,2,5-6H2,1H3
InChIKeyFOGYRAWAYWSDNE-UHFFFAOYSA-N
MW424.82 g/mol
LogP4.20
Rot. Bonds7

About [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate

[3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate (PubChem CID 57132325) has the molecular formula C17H16ClF3O5S and a molecular weight of 424.82 g/mol. Its IUPAC name is [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
PubChem CID57132325
Molecular FormulaC17H16ClF3O5S
Molecular Weight424.82 g/mol
Exact Mass424.04
IUPAC Name[3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OCCCO)cc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H16ClF3O5S/c1-11-7-13(25-6-2-5-22)10-14(8-11)26-27(23,24)16-9-12(17(19,20)21)3-4-15(16)18/h3-4,7-10,22H,2,5-6H2,1H3
InChIKeyFOGYRAWAYWSDNE-UHFFFAOYSA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate (CID 57132325) is [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate is Cc1cc(OCCCO)cc(OS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is FOGYRAWAYWSDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3O5S/c1-11-7-13(25-6-2-5-22)10-14(8-11)26-27(23,24)16-9-12(17(19,20)21)3-4-15(16)18/h3-4,7-10,22H,2,5-6H2,1H3.
What are the key properties of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate?
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 424.82 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 57132325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).