3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride

C8H4ClF4NO5S — CID 172969275

IUPAC3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(OC(F)F)c1C(F)F
InChIInChI=1S/C8H4ClF4NO5S/c9-20(17,18)3-1-4(14(15)16)6(7(10)11)5(2-3)19-8(12)13/h1-2,7-8H
InChIKeyKEZUEPVEWYVLAU-UHFFFAOYSA-N
MW337.63 g/mol
LogP3.06
Rot. Bonds5

About 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride

3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride (PubChem CID 172969275) has the molecular formula C8H4ClF4NO5S and a molecular weight of 337.63 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
PubChem CID172969275
Molecular FormulaC8H4ClF4NO5S
Molecular Weight337.63 g/mol
Exact Mass336.94
IUPAC Name3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(OC(F)F)c1C(F)F
InChIInChI=1S/C8H4ClF4NO5S/c9-20(17,18)3-1-4(14(15)16)6(7(10)11)5(2-3)19-8(12)13/h1-2,7-8H
InChIKeyKEZUEPVEWYVLAU-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

3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969283
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
6-chloro-5-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131450851
4-(difluoromethoxy)-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969510
2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172968884
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969823
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
3-(difluoromethyl)-6-iodo-4-nitropyridine-2-sulfonyl chloride
CID 131348243
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride (CID 172969275) is 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(OC(F)F)c1C(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
The InChIKey is KEZUEPVEWYVLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF4NO5S/c9-20(17,18)3-1-4(14(15)16)6(7(10)11)5(2-3)19-8(12)13/h1-2,7-8H.
What are the key properties of 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
3-(difluoromethoxy)-4-(difluoromethyl)-5-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 3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).