2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride

C9H8ClF2NO6S — CID 172968862

IUPAC2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClF2NO6S/c1-2-18-5-3-4-6(20(10,16)17)8(19-9(11)12)7(5)13(14)15/h3-4,9H,2H2,1H3
InChIKeySORNLUONSDRETR-UHFFFAOYSA-N
MW331.68 g/mol
LogP2.52
Rot. Bonds6

About 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride

2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172968862) has the molecular formula C9H8ClF2NO6S and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172968862
Molecular FormulaC9H8ClF2NO6S
Molecular Weight331.68 g/mol
Exact Mass330.97
IUPAC Name2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClF2NO6S/c1-2-18-5-3-4-6(20(10,16)17)8(19-9(11)12)7(5)13(14)15/h3-4,9H,2H2,1H3
InChIKeySORNLUONSDRETR-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-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969069
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride
CID 172968907
2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969124
4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969662
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
3-cyano-2-(difluoromethoxy)-4-ethylbenzenesulfonyl chloride
CID 131302281
5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969753

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride (CID 172968862) is 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)c(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is SORNLUONSDRETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO6S/c1-2-18-5-3-4-6(20(10,16)17)8(19-9(11)12)7(5)13(14)15/h3-4,9H,2H2,1H3.
What are the key properties of 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride?
2-(difluoromethoxy)-4-ethoxy-3-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 2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172968862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).