2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride

C8H4ClF4NO5S — CID 172968884

IUPAC2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(C(F)F)c(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C8H4ClF4NO5S/c9-20(17,18)6-3(7(10)11)1-2-4(14(15)16)5(6)19-8(12)13/h1-2,7-8H
InChIKeyWQXSDJXZMPAPID-UHFFFAOYSA-N
MW337.63 g/mol
LogP3.06
Rot. Bonds5

About 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride

2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride (PubChem CID 172968884) has the molecular formula C8H4ClF4NO5S and a molecular weight of 337.63 g/mol. Its IUPAC name is 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
PubChem CID172968884
Molecular FormulaC8H4ClF4NO5S
Molecular Weight337.63 g/mol
Exact Mass336.94
IUPAC Name2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(C(F)F)c(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C8H4ClF4NO5S/c9-20(17,18)6-3(7(10)11)1-2-4(14(15)16)5(6)19-8(12)13/h1-2,7-8H
InChIKeyWQXSDJXZMPAPID-UHFFFAOYSA-N
XLogP3.06
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.63
LogP ≤ 53.06
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

2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969823
4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171027755
3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969275
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
CID 118833910
2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 172969219
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969878
6-ethyl-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969868
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride (CID 172968884) is 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(C(F)F)c(S(=O)(=O)Cl)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
The InChIKey is WQXSDJXZMPAPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF4NO5S/c9-20(17,18)6-3(7(10)11)1-2-4(14(15)16)5(6)19-8(12)13/h1-2,7-8H.
What are the key properties of 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride?
2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride has a molecular weight of 337.63 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172968884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).