4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

C11H14ClNO6S — CID 60925968

IUPAC4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCOCCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO6S/c1-8-6-10(19-5-3-4-18-2)9(13(14)15)7-11(8)20(12,16)17/h6-7H,3-5H2,1-2H3
InChIKeyDTDRBVBLCNXEJM-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.25
Rot. Bonds7

About 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 60925968) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID60925968
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCOCCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO6S/c1-8-6-10(19-5-3-4-18-2)9(13(14)15)7-11(8)20(12,16)17/h6-7H,3-5H2,1-2H3
InChIKeyDTDRBVBLCNXEJM-UHFFFAOYSA-N
XLogP2.25
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910542
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
CID 43247005

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (CID 60925968) is 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is COCCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is DTDRBVBLCNXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-8-6-10(19-5-3-4-18-2)9(13(14)15)7-11(8)20(12,16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 323.75 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 60925968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).