4-ethoxy-3-nitrobenzenesulfonyl chloride

C8H8ClNO5S — CID 21412386

IUPAC4-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO5S/c1-2-15-8-4-3-6(16(9,13)14)5-7(8)10(11)12/h3-5H,2H2,1H3
InChIKeyAZTWWOUMGUCMMM-UHFFFAOYSA-N
MW265.67 g/mol
LogP1.92
Rot. Bonds4

About 4-ethoxy-3-nitrobenzenesulfonyl chloride

4-ethoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 21412386) has the molecular formula C8H8ClNO5S and a molecular weight of 265.67 g/mol. Its IUPAC name is 4-ethoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethoxy-3-nitrobenzenesulfonyl chloride
PubChem CID21412386
Molecular FormulaC8H8ClNO5S
Molecular Weight265.67 g/mol
Exact Mass264.98
IUPAC Name4-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO5S/c1-2-15-8-4-3-6(16(9,13)14)5-7(8)10(11)12/h3-5H,2H2,1H3
InChIKeyAZTWWOUMGUCMMM-UHFFFAOYSA-N
XLogP1.92
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 51.92
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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Related Compounds

4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride
CID 98468392
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
CID 21209849
5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969753
3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
CID 158306651

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-ethoxy-3-nitrobenzenesulfonyl chloride (CID 21412386) is 4-ethoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-ethoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-ethoxy-3-nitrobenzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is AZTWWOUMGUCMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO5S/c1-2-15-8-4-3-6(16(9,13)14)5-7(8)10(11)12/h3-5H,2H2,1H3.
What are the key properties of 4-ethoxy-3-nitrobenzenesulfonyl chloride?
4-ethoxy-3-nitrobenzenesulfonyl chloride has a molecular weight of 265.67 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 21412386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).