[3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate

C15H12ClF3O4S — CID 118110559

IUPAC[3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(Cl)cc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C15H12ClF3O4S/c1-10-2-4-14(5-3-10)24(20,21)22-9-11-6-12(16)8-13(7-11)23-15(17,18)19/h2-8H,9H2,1H3
InChIKeyVZOTYTNPJGQHDO-UHFFFAOYSA-N
MW380.77 g/mol
LogP4.45
Rot. Bonds5

About [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate

[3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 118110559) has the molecular formula C15H12ClF3O4S and a molecular weight of 380.77 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID118110559
Molecular FormulaC15H12ClF3O4S
Molecular Weight380.77 g/mol
Exact Mass380.01
IUPAC Name[3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(Cl)cc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C15H12ClF3O4S/c1-10-2-4-14(5-3-10)24(20,21)22-9-11-6-12(16)8-13(7-11)23-15(17,18)19/h2-8H,9H2,1H3
InChIKeyVZOTYTNPJGQHDO-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 54.45
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-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate (CID 118110559) is [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cc(Cl)cc(OC(F)(F)F)c2)cc1.
What is the InChIKey of [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is VZOTYTNPJGQHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O4S/c1-10-2-4-14(5-3-10)24(20,21)22-9-11-6-12(16)8-13(7-11)23-15(17,18)19/h2-8H,9H2,1H3.
What are the key properties of [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate?
[3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 380.77 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethoxy)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118110559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).