4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride

C9H8ClF2NO6S — CID 172969490

IUPAC4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
SMILESCCOc1cc(OC(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF2NO6S/c1-2-18-7-4-6(19-9(11)12)5(13(14)15)3-8(7)20(10,16)17/h3-4,9H,2H2,1H3
InChIKeyZLIMUNPGEJQCEU-UHFFFAOYSA-N
MW331.68 g/mol
LogP2.52
Rot. Bonds6

About 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride

4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride (PubChem CID 172969490) has the molecular formula C9H8ClF2NO6S and a molecular weight of 331.68 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
PubChem CID172969490
Molecular FormulaC9H8ClF2NO6S
Molecular Weight331.68 g/mol
Exact Mass330.97
IUPAC Name4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
SMILESCCOc1cc(OC(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF2NO6S/c1-2-18-7-4-6(19-9(11)12)5(13(14)15)3-8(7)20(10,16)17/h3-4,9H,2H2,1H3
InChIKeyZLIMUNPGEJQCEU-UHFFFAOYSA-N
XLogP2.52
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 52.52
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-(difluoromethoxy)-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969510
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172968862
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969753
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride (CID 172969490) is 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride is CCOc1cc(OC(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride?
The InChIKey is ZLIMUNPGEJQCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO6S/c1-2-18-7-4-6(19-9(11)12)5(13(14)15)3-8(7)20(10,16)17/h3-4,9H,2H2,1H3.
What are the key properties of 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride?
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride has a molecular weight of 331.68 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).