2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride

C12H16ClNO6S — CID 43247093

IUPAC2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
SMILESCOc1c(OCCC(C)C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO6S/c1-8(2)4-5-20-10-6-9(14(15)16)7-11(12(10)19-3)21(13,17)18/h6-8H,4-5H2,1-3H3
InChIKeyLKESPTGYEUXNLT-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.96
Rot. Bonds7

About 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride

2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride (PubChem CID 43247093) has the molecular formula C12H16ClNO6S and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
PubChem CID43247093
Molecular FormulaC12H16ClNO6S
Molecular Weight337.78 g/mol
Exact Mass337.04
IUPAC Name2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
SMILESCOc1c(OCCC(C)C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO6S/c1-8(2)4-5-20-10-6-9(14(15)16)7-11(12(10)19-3)21(13,17)18/h6-8H,4-5H2,1-3H3
InChIKeyLKESPTGYEUXNLT-UHFFFAOYSA-N
XLogP2.96
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride
CID 82913449
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 82913452
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759
2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
CID 82915272
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
2-(2-methoxy-5-nitro-3-sulfamoylphenoxy)acetamide
CID 82914684
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride
CID 14341571

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride (CID 43247093) is 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride is COc1c(OCCC(C)C)cc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride?
The InChIKey is LKESPTGYEUXNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO6S/c1-8(2)4-5-20-10-6-9(14(15)16)7-11(12(10)19-3)21(13,17)18/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride?
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride has a molecular weight of 337.78 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 43247093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).