4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride

C8H7ClINO4S — CID 172969659

IUPAC4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
SMILESCCc1c(I)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClINO4S/c1-2-6-7(10)3-5(16(9,14)15)4-8(6)11(12)13/h3-4H,2H2,1H3
InChIKeyCOKNGUJCUZEZON-UHFFFAOYSA-N
MW375.57 g/mol
LogP2.69
Rot. Bonds3

About 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride

4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride (PubChem CID 172969659) has the molecular formula C8H7ClINO4S and a molecular weight of 375.57 g/mol. Its IUPAC name is 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
PubChem CID172969659
Molecular FormulaC8H7ClINO4S
Molecular Weight375.57 g/mol
Exact Mass374.88
IUPAC Name4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
SMILESCCc1c(I)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClINO4S/c1-2-6-7(10)3-5(16(9,14)15)4-8(6)11(12)13/h3-4H,2H2,1H3
InChIKeyCOKNGUJCUZEZON-UHFFFAOYSA-N
XLogP2.69
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.57
LogP ≤ 52.69
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-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
2-ethyl-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172969134
3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969244
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
4-[bis(cyclopropylmethyl)amino]-3,5-dinitrobenzenesulfonyl chloride
CID 172969557
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride (CID 172969659) is 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride is CCc1c(I)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride?
The InChIKey is COKNGUJCUZEZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClINO4S/c1-2-6-7(10)3-5(16(9,14)15)4-8(6)11(12)13/h3-4H,2H2,1H3.
What are the key properties of 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride?
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride has a molecular weight of 375.57 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).