4-cyano-2-ethoxybenzenesulfonyl chloride

C9H8ClNO3S — CID 151954691

IUPAC4-cyano-2-ethoxybenzenesulfonyl chloride
SMILESCCOc1cc(C#N)ccc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO3S/c1-2-14-8-5-7(6-11)3-4-9(8)15(10,12)13/h3-5H,2H2,1H3
InChIKeyTXJQDJKEQXCYPP-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.88
Rot. Bonds3

About 4-cyano-2-ethoxybenzenesulfonyl chloride

4-cyano-2-ethoxybenzenesulfonyl chloride (PubChem CID 151954691) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 4-cyano-2-ethoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-ethoxybenzenesulfonyl chloride
PubChem CID151954691
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name4-cyano-2-ethoxybenzenesulfonyl chloride
SMILESCCOc1cc(C#N)ccc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO3S/c1-2-14-8-5-7(6-11)3-4-9(8)15(10,12)13/h3-5H,2H2,1H3
InChIKeyTXJQDJKEQXCYPP-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-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969069
2,4-dicyanobenzenesulfonyl chloride
CID 19612240
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479
4-ethoxy-3-sulfanylbenzonitrile
CID 91874360
4-(aminomethyl)-3-ethoxybenzonitrile;hydrochloride
CID 22476066
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-ethoxybenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-ethoxybenzenesulfonyl chloride (CID 151954691) is 4-cyano-2-ethoxybenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-ethoxybenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-ethoxybenzenesulfonyl chloride is CCOc1cc(C#N)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-2-ethoxybenzenesulfonyl chloride?
The InChIKey is TXJQDJKEQXCYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-2-14-8-5-7(6-11)3-4-9(8)15(10,12)13/h3-5H,2H2,1H3.
What are the key properties of 4-cyano-2-ethoxybenzenesulfonyl chloride?
4-cyano-2-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-2-ethoxybenzenesulfonyl chloride is sourced from PubChem (CID 151954691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).