3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile

C18H17ClN2O4S — CID 158306651

IUPAC3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1C#N.CCOc1ccccc1C#N
InChIInChI=1S/C9H8ClNO3S.C9H9NO/c1-2-14-9-4-3-8(15(10,12)13)5-7(9)6-11;1-2-11-9-6-4-3-5-8(9)7-10/h3-5H,2H2,1H3;3-6H,2H2,1H3
InChIKeyGNDVLYWLWNAPMM-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.84
Rot. Bonds5

About 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile

3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile (PubChem CID 158306651) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile.

Molecular Properties

Compound Name3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
PubChem CID158306651
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1C#N.CCOc1ccccc1C#N
InChIInChI=1S/C9H8ClNO3S.C9H9NO/c1-2-14-9-4-3-8(15(10,12)13)5-7(9)6-11;1-2-11-9-6-4-3-5-8(9)7-10/h3-5H,2H2,1H3;3-6H,2H2,1H3
InChIKeyGNDVLYWLWNAPMM-UHFFFAOYSA-N
XLogP3.84
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
3-cyano-4-ethoxy-N-propylbenzenesulfonamide
CID 171134169
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 171134172
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
3-cyano-4-ethoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 171134147
2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 171134179
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile?
The IUPAC name of 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile (CID 158306651) is 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile.
What is the SMILES notation for 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile?
The canonical SMILES for 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile is CCOc1ccc(S(=O)(=O)Cl)cc1C#N.CCOc1ccccc1C#N.
What is the InChIKey of 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile?
The InChIKey is GNDVLYWLWNAPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S.C9H9NO/c1-2-14-9-4-3-8(15(10,12)13)5-7(9)6-11;1-2-11-9-6-4-3-5-8(9)7-10/h3-5H,2H2,1H3;3-6H,2H2,1H3.
What are the key properties of 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile?
3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile has a molecular weight of 392.86 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile is sourced from PubChem (CID 158306651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).