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

C7H3ClF2INO4S — CID 172968913

IUPAC2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(I)ccc(S(=O)(=O)Cl)c1C(F)F
InChIInChI=1S/C7H3ClF2INO4S/c8-17(15,16)4-2-1-3(11)6(12(13)14)5(4)7(9)10/h1-2,7H
InChIKeyYHKMEXSSZQFJMB-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.06
Rot. Bonds3

About 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride

2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride (PubChem CID 172968913) has the molecular formula C7H3ClF2INO4S and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride
PubChem CID172968913
Molecular FormulaC7H3ClF2INO4S
Molecular Weight397.52 g/mol
Exact Mass396.85
IUPAC Name2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(I)ccc(S(=O)(=O)Cl)c1C(F)F
InChIInChI=1S/C7H3ClF2INO4S/c8-17(15,16)4-2-1-3(11)6(12(13)14)5(4)7(9)10/h1-2,7H
InChIKeyYHKMEXSSZQFJMB-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

2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride
CID 172968907
2-ethyl-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172969134
6-(difluoromethyl)-5-iodo-4-nitropyridine-3-sulfonyl chloride
CID 118815364
3-(difluoromethyl)-2-iodo-6-nitropyridine-4-sulfonyl chloride
CID 131451806
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
3-bromo-2-nitrobenzenesulfonyl chloride
CID 99771083
5-(difluoromethyl)-3-iodo-4-nitropyridine-2-sulfonyl chloride
CID 131451795
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
2-chloro-4-methyl-3-nitrobenzenesulfonyl chloride
CID 13307118
5-chloro-4-(difluoromethyl)-6-nitropyridine-3-sulfonyl chloride
CID 131446496
4-chloro-5-(difluoromethyl)-6-nitropyridine-3-sulfonyl chloride
CID 131446510
3-(difluoromethyl)-6-iodo-4-nitropyridine-2-sulfonyl chloride
CID 131348243

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride (CID 172968913) is 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1c(I)ccc(S(=O)(=O)Cl)c1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride?
The InChIKey is YHKMEXSSZQFJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2INO4S/c8-17(15,16)4-2-1-3(11)6(12(13)14)5(4)7(9)10/h1-2,7H.
What are the key properties of 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride?
2-(difluoromethyl)-4-iodo-3-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 2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172968913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).