3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride

C7H5ClINO4S — CID 172969412

IUPAC3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1c(I)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C7H5ClINO4S/c1-4-6(9)2-5(10(11)12)3-7(4)15(8,13)14/h2-3H,1H3
InChIKeyUMKHMAIRROAHJU-UHFFFAOYSA-N
MW361.54 g/mol
LogP2.44
Rot. Bonds2

About 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride

3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 172969412) has the molecular formula C7H5ClINO4S and a molecular weight of 361.54 g/mol. Its IUPAC name is 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID172969412
Molecular FormulaC7H5ClINO4S
Molecular Weight361.54 g/mol
Exact Mass360.87
IUPAC Name3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1c(I)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C7H5ClINO4S/c1-4-6(9)2-5(10(11)12)3-7(4)15(8,13)14/h2-3H,1H3
InChIKeyUMKHMAIRROAHJU-UHFFFAOYSA-N
XLogP2.44
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 52.44
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-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368839
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
3-iodo-2-methylbenzenesulfonyl chloride
CID 112694305
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
5-nitrobenzene-1,3-disulfonyl chloride;toluene
CID 172969890
4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
CID 131613440
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride (CID 172969412) is 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride is Cc1c(I)cc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is UMKHMAIRROAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClINO4S/c1-4-6(9)2-5(10(11)12)3-7(4)15(8,13)14/h2-3H,1H3.
What are the key properties of 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride?
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 361.54 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).