[3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate

C19H21F3O4S — CID 139638722

IUPAC[3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(C)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H21F3O4S/c1-14-7-9-17(10-8-14)27(23,24)25-12-11-18(2,3)26-16-6-4-5-15(13-16)19(20,21)22/h4-10,13H,11-12H2,1-3H3
InChIKeyKDJATHGYJVHQIM-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.97
Rot. Bonds7

About [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate

[3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate (PubChem CID 139638722) has the molecular formula C19H21F3O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate
PubChem CID139638722
Molecular FormulaC19H21F3O4S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Name[3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(C)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H21F3O4S/c1-14-7-9-17(10-8-14)27(23,24)25-12-11-18(2,3)26-16-6-4-5-15(13-16)19(20,21)22/h4-10,13H,11-12H2,1-3H3
InChIKeyKDJATHGYJVHQIM-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate (CID 139638722) is [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)(C)Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate?
The InChIKey is KDJATHGYJVHQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O4S/c1-14-7-9-17(10-8-14)27(23,24)25-12-11-18(2,3)26-16-6-4-5-15(13-16)19(20,21)22/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate?
[3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate has a molecular weight of 402.43 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139638722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).