3FX

C₉H₁₉NO₄S — CID 7004984

About 3FX

3FX (PubChem CID 7004984) has the molecular formula C₉H₁₉NO₄S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3FX
• PubChem CID: 7004984
• Molecular Formula: C₉H₁₉NO₄S
• Molecular Weight: 237.32 g/mol
• Exact Mass: 237.10
• IUPAC Name: (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
• SMILES: O=S(=O)(O)C[C@H](O)CNC1CCCCC1
• InChI: InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1
• InChIKey: INEWUCPYEUEQTN-SECBINFHSA-N
• XLogP: 0.16
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.32
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3FX?

The IUPAC name of 3FX (CID 7004984) is (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.

What is the SMILES notation for 3FX?

The canonical SMILES for 3FX is O=S(=O)(O)C[C@H](O)CNC1CCCCC1.

What is the InChIKey of 3FX?

The InChIKey is INEWUCPYEUEQTN-SECBINFHSA-N. The full InChI is InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1.

What are the key properties of 3FX?

3FX has a molecular weight of 237.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3FX is sourced from PubChem (CID 7004984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7004984 — identifiers, structure, computed properties (public domain)

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