(4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate

C14H8Cl2F2O4S — CID 166419672

IUPAC(4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate
SMILESO=Cc1cc(Cl)c(F)cc1OS(=O)(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C14H8Cl2F2O4S/c15-10-1-2-12(17)9(3-10)7-23(20,21)22-14-5-13(18)11(16)4-8(14)6-19/h1-6H,7H2
InChIKeyLHDCEXNOLLRPCP-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.99
Rot. Bonds5

About (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate

(4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate (PubChem CID 166419672) has the molecular formula C14H8Cl2F2O4S and a molecular weight of 381.18 g/mol. Its IUPAC name is (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate.

Molecular Properties

Compound Name(4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate
PubChem CID166419672
Molecular FormulaC14H8Cl2F2O4S
Molecular Weight381.18 g/mol
Exact Mass379.95
IUPAC Name(4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate
SMILESO=Cc1cc(Cl)c(F)cc1OS(=O)(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C14H8Cl2F2O4S/c15-10-1-2-12(17)9(3-10)7-23(20,21)22-14-5-13(18)11(16)4-8(14)6-19/h1-6H,7H2
InChIKeyLHDCEXNOLLRPCP-UHFFFAOYSA-N
XLogP3.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate?
The IUPAC name of (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate (CID 166419672) is (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate.
What is the SMILES notation for (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate?
The canonical SMILES for (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate is O=Cc1cc(Cl)c(F)cc1OS(=O)(=O)Cc1cc(Cl)ccc1F.
What is the InChIKey of (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate?
The InChIKey is LHDCEXNOLLRPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F2O4S/c15-10-1-2-12(17)9(3-10)7-23(20,21)22-14-5-13(18)11(16)4-8(14)6-19/h1-6H,7H2.
What are the key properties of (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate?
(4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate has a molecular weight of 381.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-fluoro-2-formylphenyl) (5-chloro-2-fluorophenyl)methanesulfonate is sourced from PubChem (CID 166419672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).