3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride

C11H11ClN2O6S — CID 82913452

IUPAC3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCCC(C#N)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OC
InChIInChI=1S/C11H11ClN2O6S/c1-3-8(6-13)20-9-4-7(14(15)16)5-10(11(9)19-2)21(12,17)18/h4-5,8H,3H2,1-2H3
InChIKeyXHZSPVWJQKDFOY-UHFFFAOYSA-N
MW334.74 g/mol
LogP2.21
Rot. Bonds6

About 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride

3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride (PubChem CID 82913452) has the molecular formula C11H11ClN2O6S and a molecular weight of 334.74 g/mol. Its IUPAC name is 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride
PubChem CID82913452
Molecular FormulaC11H11ClN2O6S
Molecular Weight334.74 g/mol
Exact Mass334.00
IUPAC Name3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCCC(C#N)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OC
InChIInChI=1S/C11H11ClN2O6S/c1-3-8(6-13)20-9-4-7(14(15)16)5-10(11(9)19-2)21(12,17)18/h4-5,8H,3H2,1-2H3
InChIKeyXHZSPVWJQKDFOY-UHFFFAOYSA-N
XLogP2.21
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
2-(2-chloro-5-nitrophenoxy)butanenitrile
CID 63992757
2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride
CID 82913449
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
8-(1-cyanopropoxy)quinoline-5-sulfonyl chloride
CID 82910374
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
CID 82915272
3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
CID 131328876
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride (CID 82913452) is 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride is CCC(C#N)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OC.
What is the InChIKey of 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride?
The InChIKey is XHZSPVWJQKDFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6S/c1-3-8(6-13)20-9-4-7(14(15)16)5-10(11(9)19-2)21(12,17)18/h4-5,8H,3H2,1-2H3.
What are the key properties of 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride?
3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride has a molecular weight of 334.74 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82913452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).