RORVILHPWPCHBD-UHFFFAOYSA-N

C₆H₅ClFNO₂S — CID 54277891

About RORVILHPWPCHBD-UHFFFAOYSA-N

RORVILHPWPCHBD-UHFFFAOYSA-N (PubChem CID 54277891) has the molecular formula C₆H₅ClFNO₂S and a molecular weight of 209.63 g/mol. Its IUPAC name is 5-amino-2-chlorobenzenesulfonyl fluoride.

Molecular Properties

• Compound Name: RORVILHPWPCHBD-UHFFFAOYSA-N
• PubChem CID: 54277891
• Molecular Formula: C₆H₅ClFNO₂S
• Molecular Weight: 209.63 g/mol
• Exact Mass: 208.97
• IUPAC Name: 5-amino-2-chlorobenzenesulfonyl fluoride
• SMILES: Nc1ccc(Cl)c(S(=O)(=O)F)c1
• InChI: InChI=1S/C6H5ClFNO2S/c7-5-2-1-4(9)3-6(5)12(8,10)11/h1-3H,9H2
• InChIKey: RORVILHPWPCHBD-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.63
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of RORVILHPWPCHBD-UHFFFAOYSA-N (CID 54277891) is 5-amino-2-chlorobenzenesulfonyl fluoride.

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

The canonical SMILES for RORVILHPWPCHBD-UHFFFAOYSA-N is Nc1ccc(Cl)c(S(=O)(=O)F)c1.

What is the InChIKey of RORVILHPWPCHBD-UHFFFAOYSA-N?

The InChIKey is RORVILHPWPCHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFNO2S/c7-5-2-1-4(9)3-6(5)12(8,10)11/h1-3H,9H2.

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

RORVILHPWPCHBD-UHFFFAOYSA-N has a molecular weight of 209.63 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for RORVILHPWPCHBD-UHFFFAOYSA-N is sourced from PubChem (CID 54277891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54277891 — identifiers, structure, computed properties (public domain)

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