benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate

C15H12ClF3O4S — CID 146461898

IUPACbenzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate
SMILESCc1c(Cl)cc(S(=O)(=O)OCc2ccccc2)cc1OC(F)(F)F
InChIInChI=1S/C15H12ClF3O4S/c1-10-13(16)7-12(8-14(10)23-15(17,18)19)24(20,21)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyCXXSYZAFQDWAFI-UHFFFAOYSA-N
MW380.77 g/mol
LogP4.45
Rot. Bonds5

About benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate

benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate (PubChem CID 146461898) has the molecular formula C15H12ClF3O4S and a molecular weight of 380.77 g/mol. Its IUPAC name is benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Namebenzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate
PubChem CID146461898
Molecular FormulaC15H12ClF3O4S
Molecular Weight380.77 g/mol
Exact Mass380.01
IUPAC Namebenzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate
SMILESCc1c(Cl)cc(S(=O)(=O)OCc2ccccc2)cc1OC(F)(F)F
InChIInChI=1S/C15H12ClF3O4S/c1-10-13(16)7-12(8-14(10)23-15(17,18)19)24(20,21)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyCXXSYZAFQDWAFI-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 benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate (CID 146461898) is benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate is Cc1c(Cl)cc(S(=O)(=O)OCc2ccccc2)cc1OC(F)(F)F.
What is the InChIKey of benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate?
The InChIKey is CXXSYZAFQDWAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O4S/c1-10-13(16)7-12(8-14(10)23-15(17,18)19)24(20,21)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate?
benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate 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 benzyl 3-chloro-4-methyl-5-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 146461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).