HZURGSFBKMSGMS-UHFFFAOYSA-N

C₁₀H₁₃ClF₂N₂O₃S — CID 118540572

About HZURGSFBKMSGMS-UHFFFAOYSA-N

HZURGSFBKMSGMS-UHFFFAOYSA-N (PubChem CID 118540572) has the molecular formula C₁₀H₁₃ClF₂N₂O₃S and a molecular weight of 314.74 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol.

Molecular Properties

• Compound Name: HZURGSFBKMSGMS-UHFFFAOYSA-N
• PubChem CID: 118540572
• Molecular Formula: C₁₀H₁₃ClF₂N₂O₃S
• Molecular Weight: 314.74 g/mol
• Exact Mass: 314.03
• IUPAC Name: 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol
• SMILES: CN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O
• InChI: InChI=1S/C10H13ClF2N2O3S/c1-15(2)5-10(12,13)19(17,18)9-6(11)3-4-7(14)8(9)16/h3-4,16H,5,14H2,1-2H3
• InChIKey: HZURGSFBKMSGMS-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.74
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of HZURGSFBKMSGMS-UHFFFAOYSA-N?

The IUPAC name of HZURGSFBKMSGMS-UHFFFAOYSA-N (CID 118540572) is 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol.

What is the SMILES notation for HZURGSFBKMSGMS-UHFFFAOYSA-N?

The canonical SMILES for HZURGSFBKMSGMS-UHFFFAOYSA-N is CN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O.

What is the InChIKey of HZURGSFBKMSGMS-UHFFFAOYSA-N?

The InChIKey is HZURGSFBKMSGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF2N2O3S/c1-15(2)5-10(12,13)19(17,18)9-6(11)3-4-7(14)8(9)16/h3-4,16H,5,14H2,1-2H3.

What are the key properties of HZURGSFBKMSGMS-UHFFFAOYSA-N?

HZURGSFBKMSGMS-UHFFFAOYSA-N has a molecular weight of 314.74 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for HZURGSFBKMSGMS-UHFFFAOYSA-N is sourced from PubChem (CID 118540572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118540572 — identifiers, structure, computed properties (public domain)

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