ethyl 4-chlorosulfonylbenzoate

C9H9ClO4S — CID 3667622

IUPACethyl 4-chlorosulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h3-6H,2H2,1H3
InChIKeyMRNJSMNKWNPSDN-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.79
Rot. Bonds3

About ethyl 4-chlorosulfonylbenzoate

ethyl 4-chlorosulfonylbenzoate (PubChem CID 3667622) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is ethyl 4-chlorosulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-chlorosulfonylbenzoate
PubChem CID3667622
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Nameethyl 4-chlorosulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h3-6H,2H2,1H3
InChIKeyMRNJSMNKWNPSDN-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorosulfonylbenzoate?
The IUPAC name of ethyl 4-chlorosulfonylbenzoate (CID 3667622) is ethyl 4-chlorosulfonylbenzoate.
What is the SMILES notation for ethyl 4-chlorosulfonylbenzoate?
The canonical SMILES for ethyl 4-chlorosulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of ethyl 4-chlorosulfonylbenzoate?
The InChIKey is MRNJSMNKWNPSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-chlorosulfonylbenzoate?
ethyl 4-chlorosulfonylbenzoate has a molecular weight of 248.69 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorosulfonylbenzoate is sourced from PubChem (CID 3667622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).