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

C7H3ClF2INO4S — CID 172969530

IUPAC4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(I)c1C(F)F
InChIInChI=1S/C7H3ClF2INO4S/c8-17(15,16)3-1-4(11)6(7(9)10)5(2-3)12(13)14/h1-2,7H
InChIKeyIUNGXCBLEZHMGD-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.06
Rot. Bonds3

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

4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride (PubChem CID 172969530) has the molecular formula C7H3ClF2INO4S and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
PubChem CID172969530
Molecular FormulaC7H3ClF2INO4S
Molecular Weight397.52 g/mol
Exact Mass396.85
IUPAC Name4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(I)c1C(F)F
InChIInChI=1S/C7H3ClF2INO4S/c8-17(15,16)3-1-4(11)6(7(9)10)5(2-3)12(13)14/h1-2,7H
InChIKeyIUNGXCBLEZHMGD-UHFFFAOYSA-N
XLogP3.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969275
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
3-(difluoromethyl)-6-iodo-4-nitropyridine-2-sulfonyl chloride
CID 131348243
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
6-chloro-5-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131450851
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172968913
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
3-(difluoromethyl)-2-iodo-6-nitropyridine-4-sulfonyl chloride
CID 131451806
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969283

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride (CID 172969530) is 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(I)c1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride?
The InChIKey is IUNGXCBLEZHMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2INO4S/c8-17(15,16)3-1-4(11)6(7(9)10)5(2-3)12(13)14/h1-2,7H.
What are the key properties of 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride?
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride has a molecular weight of 397.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).