(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

C₉H₁₉NO₄S — CID 7004982

About (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid (PubChem CID 7004982) has the molecular formula C₉H₁₉NO₄S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
• PubChem CID: 7004982
• Molecular Formula: C₉H₁₉NO₄S
• Molecular Weight: 237.32 g/mol
• Exact Mass: 237.10
• IUPAC Name: (2S)-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-/m0/s1
• InChIKey: INEWUCPYEUEQTN-VIFPVBQESA-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 (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?

The IUPAC name of (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid (CID 7004982) is (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.

What is the SMILES notation for (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?

The canonical SMILES for (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](O)CNC1CCCCC1.

What is the InChIKey of (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?

The InChIKey is INEWUCPYEUEQTN-VIFPVBQESA-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-/m0/s1.

What are the key properties of (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?

(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid 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 (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 7004982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7004982 — identifiers, structure, computed properties (public domain)

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