methyl 5-chloro-2-chlorosulfonylbenzoate

C8H6Cl2O4S — CID 53421334

IUPACmethyl 5-chloro-2-chlorosulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6Cl2O4S/c1-14-8(11)6-4-5(9)2-3-7(6)15(10,12)13/h2-4H,1H3
InChIKeyCVFDLVIWIUKZBI-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.05
Rot. Bonds2

About methyl 5-chloro-2-chlorosulfonylbenzoate

methyl 5-chloro-2-chlorosulfonylbenzoate (PubChem CID 53421334) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.11 g/mol. Its IUPAC name is methyl 5-chloro-2-chlorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-chlorosulfonylbenzoate
PubChem CID53421334
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Namemethyl 5-chloro-2-chlorosulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H6Cl2O4S/c1-14-8(11)6-4-5(9)2-3-7(6)15(10,12)13/h2-4H,1H3
InChIKeyCVFDLVIWIUKZBI-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-chlorosulfonylbenzoate?
The IUPAC name of methyl 5-chloro-2-chlorosulfonylbenzoate (CID 53421334) is methyl 5-chloro-2-chlorosulfonylbenzoate.
What is the SMILES notation for methyl 5-chloro-2-chlorosulfonylbenzoate?
The canonical SMILES for methyl 5-chloro-2-chlorosulfonylbenzoate is COC(=O)c1cc(Cl)ccc1S(=O)(=O)Cl.
What is the InChIKey of methyl 5-chloro-2-chlorosulfonylbenzoate?
The InChIKey is CVFDLVIWIUKZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-4-5(9)2-3-7(6)15(10,12)13/h2-4H,1H3.
What are the key properties of methyl 5-chloro-2-chlorosulfonylbenzoate?
methyl 5-chloro-2-chlorosulfonylbenzoate has a molecular weight of 269.11 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-chlorosulfonylbenzoate is sourced from PubChem (CID 53421334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).