4-cyano-3-ethoxybenzenesulfonyl chloride

C9H8ClNO3S — CID 55280879

IUPAC4-cyano-3-ethoxybenzenesulfonyl chloride
SMILESCCOc1cc(S(=O)(=O)Cl)ccc1C#N
InChIInChI=1S/C9H8ClNO3S/c1-2-14-9-5-8(15(10,12)13)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKeyXIZRNNXWVXSAOI-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.88
Rot. Bonds3

About 4-cyano-3-ethoxybenzenesulfonyl chloride

4-cyano-3-ethoxybenzenesulfonyl chloride (PubChem CID 55280879) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 4-cyano-3-ethoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-3-ethoxybenzenesulfonyl chloride
PubChem CID55280879
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name4-cyano-3-ethoxybenzenesulfonyl chloride
SMILESCCOc1cc(S(=O)(=O)Cl)ccc1C#N
InChIInChI=1S/C9H8ClNO3S/c1-2-14-9-5-8(15(10,12)13)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKeyXIZRNNXWVXSAOI-UHFFFAOYSA-N
XLogP1.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
CID 158306651
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
4-chloro-2-ethoxybenzonitrile
CID 22721189
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479
carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
3-cyano-4-ethoxy-N-propylbenzenesulfonamide
CID 171134169
4-cyano-3-fluorobenzenesulfonyl chloride
CID 55280880
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-ethoxybenzenesulfonyl chloride?
The IUPAC name of 4-cyano-3-ethoxybenzenesulfonyl chloride (CID 55280879) is 4-cyano-3-ethoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-3-ethoxybenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-3-ethoxybenzenesulfonyl chloride is CCOc1cc(S(=O)(=O)Cl)ccc1C#N.
What is the InChIKey of 4-cyano-3-ethoxybenzenesulfonyl chloride?
The InChIKey is XIZRNNXWVXSAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-2-14-9-5-8(15(10,12)13)4-3-7(9)6-11/h3-5H,2H2,1H3.
What are the key properties of 4-cyano-3-ethoxybenzenesulfonyl chloride?
4-cyano-3-ethoxybenzenesulfonyl chloride has a molecular weight of 245.69 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-ethoxybenzenesulfonyl chloride is sourced from PubChem (CID 55280879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).