1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene

C13H8F2N2O4S2 — CID 15055466

IUPAC1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H8F2N2O4S2/c14-9-1-5-11(6-2-9)22(18,19)13(17-16)23(20,21)12-7-3-10(15)4-8-12/h1-8H
InChIKeyVTWGXFQGMAXTLF-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.80
Rot. Bonds2

About 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene

1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene (PubChem CID 15055466) has the molecular formula C13H8F2N2O4S2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene.

Molecular Properties

Compound Name1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene
PubChem CID15055466
Molecular FormulaC13H8F2N2O4S2
Molecular Weight358.35 g/mol
Exact Mass357.99
IUPAC Name1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H8F2N2O4S2/c14-9-1-5-11(6-2-9)22(18,19)13(17-16)23(20,21)12-7-3-10(15)4-8-12/h1-8H
InChIKeyVTWGXFQGMAXTLF-UHFFFAOYSA-N
XLogP1.80
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.80
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene?
The IUPAC name of 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene (CID 15055466) is 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene.
What is the SMILES notation for 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene?
The canonical SMILES for 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene is [N-]=[N+]=C(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene?
The InChIKey is VTWGXFQGMAXTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O4S2/c14-9-1-5-11(6-2-9)22(18,19)13(17-16)23(20,21)12-7-3-10(15)4-8-12/h1-8H.
What are the key properties of 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene?
1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene has a molecular weight of 358.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene is sourced from PubChem (CID 15055466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).