methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate

C8H5BrClFO4S — CID 135330047

IUPACmethyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-6(11)5(9)3-7(4)16(10,13)14/h2-3H,1H3
InChIKeyWLVJZHFFYWFVCN-UHFFFAOYSA-N
MW331.55 g/mol
LogP2.30
Rot. Bonds2

About methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate

methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate (PubChem CID 135330047) has the molecular formula C8H5BrClFO4S and a molecular weight of 331.55 g/mol. Its IUPAC name is methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate
PubChem CID135330047
Molecular FormulaC8H5BrClFO4S
Molecular Weight331.55 g/mol
Exact Mass329.88
IUPAC Namemethyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-6(11)5(9)3-7(4)16(10,13)14/h2-3H,1H3
InChIKeyWLVJZHFFYWFVCN-UHFFFAOYSA-N
XLogP2.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate (CID 135330047) is methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate is COC(=O)c1cc(F)c(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is WLVJZHFFYWFVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-6(11)5(9)3-7(4)16(10,13)14/h2-3H,1H3.
What are the key properties of methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate?
methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate has a molecular weight of 331.55 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 135330047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).