methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate

C8H16O5S — CID 175127849

IUPACmethyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate
SMILESCOS(=O)(=O)C(C)(C)C(O)C=CCO
InChIInChI=1S/C8H16O5S/c1-8(2,14(11,12)13-3)7(10)5-4-6-9/h4-5,7,9-10H,6H2,1-3H3
InChIKeyQQZWLDWFUDTWIH-UHFFFAOYSA-N
MW224.28 g/mol
LogP-0.35
Rot. Bonds5

About methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate

methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate (PubChem CID 175127849) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate.

Molecular Properties

Compound Namemethyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate
PubChem CID175127849
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Namemethyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate
SMILESCOS(=O)(=O)C(C)(C)C(O)C=CCO
InChIInChI=1S/C8H16O5S/c1-8(2,14(11,12)13-3)7(10)5-4-6-9/h4-5,7,9-10H,6H2,1-3H3
InChIKeyQQZWLDWFUDTWIH-UHFFFAOYSA-N
XLogP-0.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate?
The IUPAC name of methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate (CID 175127849) is methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate.
What is the SMILES notation for methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate?
The canonical SMILES for methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate is COS(=O)(=O)C(C)(C)C(O)C=CCO.
What is the InChIKey of methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate?
The InChIKey is QQZWLDWFUDTWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-8(2,14(11,12)13-3)7(10)5-4-6-9/h4-5,7,9-10H,6H2,1-3H3.
What are the key properties of methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate?
methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate has a molecular weight of 224.28 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate is sourced from PubChem (CID 175127849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).