methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate

C22H24ClF3O3S — CID 154132570

IUPACmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate
SMILESCCCCCC(Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C)C(=O)OC
InChIInChI=1S/C22H24ClF3O3S/c1-4-5-6-7-19(21(27)28-3)30-20-13-16(10-8-14(20)2)29-18-11-9-15(12-17(18)23)22(24,25)26/h8-13,19H,4-7H2,1-3H3
InChIKeyZFTUVQNEBKKQIR-UHFFFAOYSA-N
MW460.95 g/mol
LogP7.67
Rot. Bonds9

About methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate (PubChem CID 154132570) has the molecular formula C22H24ClF3O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate
PubChem CID154132570
Molecular FormulaC22H24ClF3O3S
Molecular Weight460.95 g/mol
Exact Mass460.11
IUPAC Namemethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate
SMILESCCCCCC(Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C)C(=O)OC
InChIInChI=1S/C22H24ClF3O3S/c1-4-5-6-7-19(21(27)28-3)30-20-13-16(10-8-14(20)2)29-18-11-9-15(12-17(18)23)22(24,25)26/h8-13,19H,4-7H2,1-3H3
InChIKeyZFTUVQNEBKKQIR-UHFFFAOYSA-N
XLogP7.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate?
The IUPAC name of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate (CID 154132570) is methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate.
What is the SMILES notation for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate?
The canonical SMILES for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate is CCCCCC(Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C)C(=O)OC.
What is the InChIKey of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate?
The InChIKey is ZFTUVQNEBKKQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3O3S/c1-4-5-6-7-19(21(27)28-3)30-20-13-16(10-8-14(20)2)29-18-11-9-15(12-17(18)23)22(24,25)26/h8-13,19H,4-7H2,1-3H3.
What are the key properties of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate?
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate has a molecular weight of 460.95 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate is sourced from PubChem (CID 154132570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).