5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride

C8H7Cl2NO5S — CID 172969753

IUPAC5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H7Cl2NO5S/c1-2-16-8-6(11(12)13)3-5(9)4-7(8)17(10,14)15/h3-4H,2H2,1H3
InChIKeyWUNUZNYQUGQNCY-UHFFFAOYSA-N
MW300.12 g/mol
LogP2.57
Rot. Bonds4

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

5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172969753) has the molecular formula C8H7Cl2NO5S and a molecular weight of 300.12 g/mol. Its IUPAC name is 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172969753
Molecular FormulaC8H7Cl2NO5S
Molecular Weight300.12 g/mol
Exact Mass298.94
IUPAC Name5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1c([N+](=O)[O-])cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H7Cl2NO5S/c1-2-16-8-6(11(12)13)3-5(9)4-7(8)17(10,14)15/h3-4H,2H2,1H3
InChIKeyWUNUZNYQUGQNCY-UHFFFAOYSA-N
XLogP2.57
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 52.57
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

5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride
CID 172969768
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131485088
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
5-chloro-N-ethyl-2-methoxy-3-nitroaniline
CID 96709795
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride (CID 172969753) is 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride is CCOc1c([N+](=O)[O-])cc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is WUNUZNYQUGQNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO5S/c1-2-16-8-6(11(12)13)3-5(9)4-7(8)17(10,14)15/h3-4H,2H2,1H3.
What are the key properties of 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride?
5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride has a molecular weight of 300.12 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).