Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid

C₆H₁₂O₄S — CID 130964743

About Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid

Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid (PubChem CID 130964743) has the molecular formula C₆H₁₂O₄S and a molecular weight of 180.22 g/mol. Its IUPAC name is trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid.

Molecular Properties

• Compound Name: Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
• PubChem CID: 130964743
• Molecular Formula: C₆H₁₂O₄S
• Molecular Weight: 180.22 g/mol
• Exact Mass: 180.05
• IUPAC Name: trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
• SMILES: O=S(=O)(O)[C@H]1CCC[C@H](O)C1
• InChI: InChI=1S/C6H12O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h5-7H,1-4H2,(H,8,9,10)/t5-,6-/m0/s1
• InChIKey: YOEBUXVLRTXMEK-WDSKDSINSA-N
• XLogP: 0.18
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.22
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?

The IUPAC name of Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid (CID 130964743) is trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid.

What is the SMILES notation for Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?

The canonical SMILES for Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid is O=S(=O)(O)[C@H]1CCC[C@H](O)C1.

What is the InChIKey of Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?

The InChIKey is YOEBUXVLRTXMEK-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h5-7H,1-4H2,(H,8,9,10)/t5-,6-/m0/s1.

What are the key properties of Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid?

Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid is sourced from PubChem (CID 130964743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130964743 — identifiers, structure, computed properties (public domain)

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