methyl 2,4-dichloro-5-fluorosulfonylbenzoate

C8H5Cl2FO4S — CID 122236166

IUPACmethyl 2,4-dichloro-5-fluorosulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)F)c(Cl)cc1Cl
InChIInChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-7(16(11,13)14)6(10)3-5(4)9/h2-3H,1H3
InChIKeyNLKBATBJFCIZPI-UHFFFAOYSA-N
MW287.10 g/mol
LogP2.44
Rot. Bonds2

About methyl 2,4-dichloro-5-fluorosulfonylbenzoate

methyl 2,4-dichloro-5-fluorosulfonylbenzoate (PubChem CID 122236166) has the molecular formula C8H5Cl2FO4S and a molecular weight of 287.10 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-fluorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-fluorosulfonylbenzoate
PubChem CID122236166
Molecular FormulaC8H5Cl2FO4S
Molecular Weight287.10 g/mol
Exact Mass285.93
IUPAC Namemethyl 2,4-dichloro-5-fluorosulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)F)c(Cl)cc1Cl
InChIInChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-7(16(11,13)14)6(10)3-5(4)9/h2-3H,1H3
InChIKeyNLKBATBJFCIZPI-UHFFFAOYSA-N
XLogP2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-fluorosulfonylbenzoate?
The IUPAC name of methyl 2,4-dichloro-5-fluorosulfonylbenzoate (CID 122236166) is methyl 2,4-dichloro-5-fluorosulfonylbenzoate.
What is the SMILES notation for methyl 2,4-dichloro-5-fluorosulfonylbenzoate?
The canonical SMILES for methyl 2,4-dichloro-5-fluorosulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)F)c(Cl)cc1Cl.
What is the InChIKey of methyl 2,4-dichloro-5-fluorosulfonylbenzoate?
The InChIKey is NLKBATBJFCIZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-7(16(11,13)14)6(10)3-5(4)9/h2-3H,1H3.
What are the key properties of methyl 2,4-dichloro-5-fluorosulfonylbenzoate?
methyl 2,4-dichloro-5-fluorosulfonylbenzoate has a molecular weight of 287.10 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-fluorosulfonylbenzoate is sourced from PubChem (CID 122236166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).