methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate

C13H13ClF4O5S — CID 23505221

IUPACmethyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C13H13ClF4O5S/c1-3-24(20,21)8-5-4-7(11(19)22-2)9(14)10(8)23-6-13(17,18)12(15)16/h4-5,12H,3,6H2,1-2H3
InChIKeyUKLVNWKFCIIATC-UHFFFAOYSA-N
MW392.75 g/mol
LogP3.20
Rot. Bonds7

About methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate

methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate (PubChem CID 23505221) has the molecular formula C13H13ClF4O5S and a molecular weight of 392.75 g/mol. Its IUPAC name is methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate
PubChem CID23505221
Molecular FormulaC13H13ClF4O5S
Molecular Weight392.75 g/mol
Exact Mass392.01
IUPAC Namemethyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C13H13ClF4O5S/c1-3-24(20,21)8-5-4-7(11(19)22-2)9(14)10(8)23-6-13(17,18)12(15)16/h4-5,12H,3,6H2,1-2H3
InChIKeyUKLVNWKFCIIATC-UHFFFAOYSA-N
XLogP3.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
The IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate (CID 23505221) is methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate.
What is the SMILES notation for methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
The canonical SMILES for methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate is CCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(F)(F)C(F)F.
What is the InChIKey of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
The InChIKey is UKLVNWKFCIIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4O5S/c1-3-24(20,21)8-5-4-7(11(19)22-2)9(14)10(8)23-6-13(17,18)12(15)16/h4-5,12H,3,6H2,1-2H3.
What are the key properties of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate?
methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate has a molecular weight of 392.75 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoate is sourced from PubChem (CID 23505221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).