4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride

C8H8ClNO5S — CID 154779851

IUPAC4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO5S/c1-5-7(16(9,13)14)4-3-6(15-2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyGJUNPTLHMBQUNJ-UHFFFAOYSA-N
MW265.67 g/mol
LogP1.84
Rot. Bonds3

About 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride

4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 154779851) has the molecular formula C8H8ClNO5S and a molecular weight of 265.67 g/mol. Its IUPAC name is 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID154779851
Molecular FormulaC8H8ClNO5S
Molecular Weight265.67 g/mol
Exact Mass264.98
IUPAC Name4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO5S/c1-5-7(16(9,13)14)4-3-6(15-2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyGJUNPTLHMBQUNJ-UHFFFAOYSA-N
XLogP1.84
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride (CID 154779851) is 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is GJUNPTLHMBQUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO5S/c1-5-7(16(9,13)14)4-3-6(15-2)8(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 265.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 154779851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).