ethyl 3-chloro-2-chlorosulfonylbenzoate

C9H8Cl2O4S — CID 18434594

IUPACethyl 3-chloro-2-chlorosulfonylbenzoate
SMILESCCOC(=O)c1cccc(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8Cl2O4S/c1-2-15-9(12)6-4-3-5-7(10)8(6)16(11,13)14/h3-5H,2H2,1H3
InChIKeyUZYVRBCIXUDMKH-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.44
Rot. Bonds3

About ethyl 3-chloro-2-chlorosulfonylbenzoate

ethyl 3-chloro-2-chlorosulfonylbenzoate (PubChem CID 18434594) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is ethyl 3-chloro-2-chlorosulfonylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-chlorosulfonylbenzoate
PubChem CID18434594
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Nameethyl 3-chloro-2-chlorosulfonylbenzoate
SMILESCCOC(=O)c1cccc(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8Cl2O4S/c1-2-15-9(12)6-4-3-5-7(10)8(6)16(11,13)14/h3-5H,2H2,1H3
InChIKeyUZYVRBCIXUDMKH-UHFFFAOYSA-N
XLogP2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.44
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 3-chloro-2-chlorosulfonylbenzoate?
The IUPAC name of ethyl 3-chloro-2-chlorosulfonylbenzoate (CID 18434594) is ethyl 3-chloro-2-chlorosulfonylbenzoate.
What is the SMILES notation for ethyl 3-chloro-2-chlorosulfonylbenzoate?
The canonical SMILES for ethyl 3-chloro-2-chlorosulfonylbenzoate is CCOC(=O)c1cccc(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of ethyl 3-chloro-2-chlorosulfonylbenzoate?
The InChIKey is UZYVRBCIXUDMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c1-2-15-9(12)6-4-3-5-7(10)8(6)16(11,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-chloro-2-chlorosulfonylbenzoate?
ethyl 3-chloro-2-chlorosulfonylbenzoate has a molecular weight of 283.13 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-chlorosulfonylbenzoate is sourced from PubChem (CID 18434594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).