1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid

C6H12O12S3 — CID 14112809

IUPAC1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid
SMILESO=S(=O)(O)C1(O)CC(O)(S(=O)(=O)O)CC(O)(S(=O)(=O)O)C1
InChIInChI=1S/C6H12O12S3/c7-4(19(10,11)12)1-5(8,20(13,14)15)3-6(9,2-4)21(16,17)18/h7-9H,1-3H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyMYQKGNNDGFLUOA-UHFFFAOYSA-N
MW372.35 g/mol
LogP-3.10
Rot. Bonds3

About 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid

1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid (PubChem CID 14112809) has the molecular formula C6H12O12S3 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid
PubChem CID14112809
Molecular FormulaC6H12O12S3
Molecular Weight372.35 g/mol
Exact Mass371.95
IUPAC Name1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid
SMILESO=S(=O)(O)C1(O)CC(O)(S(=O)(=O)O)CC(O)(S(=O)(=O)O)C1
InChIInChI=1S/C6H12O12S3/c7-4(19(10,11)12)1-5(8,20(13,14)15)3-6(9,2-4)21(16,17)18/h7-9H,1-3H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyMYQKGNNDGFLUOA-UHFFFAOYSA-N
XLogP-3.10
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid?
The IUPAC name of 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid (CID 14112809) is 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid.
What is the SMILES notation for 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid?
The canonical SMILES for 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid is O=S(=O)(O)C1(O)CC(O)(S(=O)(=O)O)CC(O)(S(=O)(=O)O)C1.
What is the InChIKey of 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid?
The InChIKey is MYQKGNNDGFLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O12S3/c7-4(19(10,11)12)1-5(8,20(13,14)15)3-6(9,2-4)21(16,17)18/h7-9H,1-3H2,(H,10,11,12)(H,13,14,15)(H,16,17,18).
What are the key properties of 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid?
1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid has a molecular weight of 372.35 g/mol, XLogP of -3.10, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid is sourced from PubChem (CID 14112809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).