2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride

C9H7ClN2O5S — CID 172969069

IUPAC2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5S/c1-2-17-7-3-4-8(18(10,15)16)6(5-11)9(7)12(13)14/h3-4H,2H2,1H3
InChIKeyHEROPXUUZICQLR-UHFFFAOYSA-N
MW290.68 g/mol
LogP1.79
Rot. Bonds4

About 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride

2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172969069) has the molecular formula C9H7ClN2O5S and a molecular weight of 290.68 g/mol. Its IUPAC name is 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172969069
Molecular FormulaC9H7ClN2O5S
Molecular Weight290.68 g/mol
Exact Mass289.98
IUPAC Name2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5S/c1-2-17-7-3-4-8(18(10,15)16)6(5-11)9(7)12(13)14/h3-4H,2H2,1H3
InChIKeyHEROPXUUZICQLR-UHFFFAOYSA-N
XLogP1.79
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
CID 131531171
2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172968862
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691
2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
CID 172969060
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 118828721
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride (CID 172969069) is 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is HEROPXUUZICQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O5S/c1-2-17-7-3-4-8(18(10,15)16)6(5-11)9(7)12(13)14/h3-4H,2H2,1H3.
What are the key properties of 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride?
2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride has a molecular weight of 290.68 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).