ethyl 5-chloro-2-methylsulfonylbenzoate

C10H11ClO4S — CID 82551225

IUPACethyl 5-chloro-2-methylsulfonylbenzoate
SMILESCCOC(=O)c1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C10H11ClO4S/c1-3-15-10(12)8-6-7(11)4-5-9(8)16(2,13)14/h4-6H,3H2,1-2H3
InChIKeyHPFFLZSICHUVDA-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.92
Rot. Bonds3

About ethyl 5-chloro-2-methylsulfonylbenzoate

ethyl 5-chloro-2-methylsulfonylbenzoate (PubChem CID 82551225) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is ethyl 5-chloro-2-methylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-methylsulfonylbenzoate
PubChem CID82551225
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Nameethyl 5-chloro-2-methylsulfonylbenzoate
SMILESCCOC(=O)c1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C10H11ClO4S/c1-3-15-10(12)8-6-7(11)4-5-9(8)16(2,13)14/h4-6H,3H2,1-2H3
InChIKeyHPFFLZSICHUVDA-UHFFFAOYSA-N
XLogP1.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-methylsulfonylbenzoate?
The IUPAC name of ethyl 5-chloro-2-methylsulfonylbenzoate (CID 82551225) is ethyl 5-chloro-2-methylsulfonylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-methylsulfonylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-methylsulfonylbenzoate is CCOC(=O)c1cc(Cl)ccc1S(C)(=O)=O.
What is the InChIKey of ethyl 5-chloro-2-methylsulfonylbenzoate?
The InChIKey is HPFFLZSICHUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-3-15-10(12)8-6-7(11)4-5-9(8)16(2,13)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-2-methylsulfonylbenzoate?
ethyl 5-chloro-2-methylsulfonylbenzoate has a molecular weight of 262.71 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-methylsulfonylbenzoate is sourced from PubChem (CID 82551225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).