5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride

C8H7ClINO5S — CID 172969768

IUPAC5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride
SMILESCCOc1cc([N+](=O)[O-])c(I)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H7ClINO5S/c1-2-16-5-3-6(11(12)13)8(10)7(4-5)17(9,14)15/h3-4H,2H2,1H3
InChIKeyNBFKZOSRFVGYLC-UHFFFAOYSA-N
MW391.57 g/mol
LogP2.53
Rot. Bonds4

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

5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride (PubChem CID 172969768) has the molecular formula C8H7ClINO5S and a molecular weight of 391.57 g/mol. Its IUPAC name is 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride
PubChem CID172969768
Molecular FormulaC8H7ClINO5S
Molecular Weight391.57 g/mol
Exact Mass390.88
IUPAC Name5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride
SMILESCCOc1cc([N+](=O)[O-])c(I)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H7ClINO5S/c1-2-16-5-3-6(11(12)13)8(10)7(4-5)17(9,14)15/h3-4H,2H2,1H3
InChIKeyNBFKZOSRFVGYLC-UHFFFAOYSA-N
XLogP2.53
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-iodo-5-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969205
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969753
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969230
4-ethoxy-N,N-dimethyl-2-nitrobenzenesulfonamide
CID 117059190
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride (CID 172969768) is 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride is CCOc1cc([N+](=O)[O-])c(I)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride?
The InChIKey is NBFKZOSRFVGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClINO5S/c1-2-16-5-3-6(11(12)13)8(10)7(4-5)17(9,14)15/h3-4H,2H2,1H3.
What are the key properties of 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride?
5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride has a molecular weight of 391.57 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).