1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene

C15H17FN2O4S2 — CID 174398063

IUPAC1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene
SMILES[N-]=[N+]=C(S(=O)(=O)CC=CC1CCCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O4S2/c16-13-7-9-14(10-8-13)24(21,22)15(18-17)23(19,20)11-3-6-12-4-1-2-5-12/h3,6-10,12H,1-2,4-5,11H2
InChIKeyHJYGROXURNIJDQ-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.35
Rot. Bonds4

About 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene

1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene (PubChem CID 174398063) has the molecular formula C15H17FN2O4S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene.

Molecular Properties

Compound Name1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene
PubChem CID174398063
Molecular FormulaC15H17FN2O4S2
Molecular Weight372.44 g/mol
Exact Mass372.06
IUPAC Name1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene
SMILES[N-]=[N+]=C(S(=O)(=O)CC=CC1CCCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O4S2/c16-13-7-9-14(10-8-13)24(21,22)15(18-17)23(19,20)11-3-6-12-4-1-2-5-12/h3,6-10,12H,1-2,4-5,11H2
InChIKeyHJYGROXURNIJDQ-UHFFFAOYSA-N
XLogP2.35
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene?
The IUPAC name of 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene (CID 174398063) is 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene.
What is the SMILES notation for 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene?
The canonical SMILES for 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene is [N-]=[N+]=C(S(=O)(=O)CC=CC1CCCC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene?
The InChIKey is HJYGROXURNIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S2/c16-13-7-9-14(10-8-13)24(21,22)15(18-17)23(19,20)11-3-6-12-4-1-2-5-12/h3,6-10,12H,1-2,4-5,11H2.
What are the key properties of 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene?
1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene has a molecular weight of 372.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene is sourced from PubChem (CID 174398063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).