1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene

C12H15FN2O4S2 — CID 141438233

IUPAC1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene
SMILESCCCCCS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O4S2/c1-2-3-4-9-20(16,17)12(15-14)21(18,19)11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyBRBFQQDZYASEIS-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.79
Rot. Bonds5

About 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene

1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene (PubChem CID 141438233) has the molecular formula C12H15FN2O4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene.

Molecular Properties

Compound Name1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene
PubChem CID141438233
Molecular FormulaC12H15FN2O4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene
SMILESCCCCCS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O4S2/c1-2-3-4-9-20(16,17)12(15-14)21(18,19)11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyBRBFQQDZYASEIS-UHFFFAOYSA-N
XLogP1.79
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene?
The IUPAC name of 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene (CID 141438233) is 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene.
What is the SMILES notation for 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene?
The canonical SMILES for 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene is CCCCCS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene?
The InChIKey is BRBFQQDZYASEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S2/c1-2-3-4-9-20(16,17)12(15-14)21(18,19)11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene?
1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene has a molecular weight of 334.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo(pentylsulfonyl)methyl]sulfonyl-4-fluorobenzene is sourced from PubChem (CID 141438233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).