1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid

C13H16BrFN2O3S — CID 175227738

IUPAC1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid
SMILESCc1ccccc1S(=O)(=O)O.Fc1cccc(Br)c1.NN
InChIInChI=1S/C7H8O3S.C6H4BrF.H4N2/c1-6-4-2-3-5-7(6)11(8,9)10;7-5-2-1-3-6(8)4-5;1-2/h2-5H,1H3,(H,8,9,10);1-4H;1-2H2
InChIKeyAQORZCRUNLXXCB-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.65
Rot. Bonds1

About 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid

1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid (PubChem CID 175227738) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid
PubChem CID175227738
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid
SMILESCc1ccccc1S(=O)(=O)O.Fc1cccc(Br)c1.NN
InChIInChI=1S/C7H8O3S.C6H4BrF.H4N2/c1-6-4-2-3-5-7(6)11(8,9)10;7-5-2-1-3-6(8)4-5;1-2/h2-5H,1H3,(H,8,9,10);1-4H;1-2H2
InChIKeyAQORZCRUNLXXCB-UHFFFAOYSA-N
XLogP2.65
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid?
The IUPAC name of 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid (CID 175227738) is 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid.
What is the SMILES notation for 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid?
The canonical SMILES for 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid is Cc1ccccc1S(=O)(=O)O.Fc1cccc(Br)c1.NN.
What is the InChIKey of 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid?
The InChIKey is AQORZCRUNLXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H4BrF.H4N2/c1-6-4-2-3-5-7(6)11(8,9)10;7-5-2-1-3-6(8)4-5;1-2/h2-5H,1H3,(H,8,9,10);1-4H;1-2H2.
What are the key properties of 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid?
1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid has a molecular weight of 379.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluorobenzene;hydrazine;2-methylbenzenesulfonic acid is sourced from PubChem (CID 175227738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).