5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride

C9H7ClN2O5S — CID 172969761

IUPAC5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(C#N)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClN2O5S/c1-2-17-9-7(12(13)14)3-6(5-11)4-8(9)18(10,15)16/h3-4H,2H2,1H3
InChIKeyYMTNDXDGTZJTSH-UHFFFAOYSA-N
MW290.68 g/mol
LogP1.79
Rot. Bonds4

About 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride

5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172969761) has the molecular formula C9H7ClN2O5S and a molecular weight of 290.68 g/mol. Its IUPAC name is 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172969761
Molecular FormulaC9H7ClN2O5S
Molecular Weight290.68 g/mol
Exact Mass289.98
IUPAC Name5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(C#N)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClN2O5S/c1-2-17-9-7(12(13)14)3-6(5-11)4-8(9)18(10,15)16/h3-4H,2H2,1H3
InChIKeyYMTNDXDGTZJTSH-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

5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969753
2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969069
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
CID 118833910
3-(chloromethyl)-4-methoxy-5-nitrobenzonitrile
CID 171020583
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691
5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride
CID 172969768
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
5-cyano-2-(difluoromethoxy)-3-ethylbenzenesulfonyl chloride
CID 131269960

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride (CID 172969761) is 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride is CCOc1c([N+](=O)[O-])cc(C#N)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is YMTNDXDGTZJTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O5S/c1-2-17-9-7(12(13)14)3-6(5-11)4-8(9)18(10,15)16/h3-4H,2H2,1H3.
What are the key properties of 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride?
5-cyano-2-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 5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).