6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride

C9H10ClNO5S — CID 172969868

IUPAC6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride
SMILESCCc1ccc([N+](=O)[O-])c(OC)c1S(=O)(=O)Cl
InChIInChI=1S/C9H10ClNO5S/c1-3-6-4-5-7(11(12)13)8(16-2)9(6)17(10,14)15/h4-5H,3H2,1-2H3
InChIKeyJHDKZZBLCZZKGJ-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.09
Rot. Bonds4

About 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride

6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172969868) has the molecular formula C9H10ClNO5S and a molecular weight of 279.70 g/mol. Its IUPAC name is 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172969868
Molecular FormulaC9H10ClNO5S
Molecular Weight279.70 g/mol
Exact Mass279.00
IUPAC Name6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride
SMILESCCc1ccc([N+](=O)[O-])c(OC)c1S(=O)(=O)Cl
InChIInChI=1S/C9H10ClNO5S/c1-3-6-4-5-7(11(12)13)8(16-2)9(6)17(10,14)15/h4-5H,3H2,1-2H3
InChIKeyJHDKZZBLCZZKGJ-UHFFFAOYSA-N
XLogP2.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride (CID 172969868) is 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride is CCc1ccc([N+](=O)[O-])c(OC)c1S(=O)(=O)Cl.
What is the InChIKey of 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is JHDKZZBLCZZKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO5S/c1-3-6-4-5-7(11(12)13)8(16-2)9(6)17(10,14)15/h4-5H,3H2,1-2H3.
What are the key properties of 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride?
6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride has a molecular weight of 279.70 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).