propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate

C16H26O10S — CID 54602571

IUPACpropane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate
SMILESCC(C)(O)O.Cc1ccc(S(=O)(=O)OCC(O)C(O)C(O)C(O)C=O)cc1
InChIInChI=1S/C13H18O8S.C3H8O2/c1-8-2-4-9(5-3-8)22(19,20)21-7-11(16)13(18)12(17)10(15)6-14;1-3(2,4)5/h2-6,10-13,15-18H,7H2,1H3;4-5H,1-2H3
InChIKeyIOUCXNIGBFNYSY-UHFFFAOYSA-N
MW410.44 g/mol
LogP-1.95
Rot. Bonds8

About propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate

propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate (PubChem CID 54602571) has the molecular formula C16H26O10S and a molecular weight of 410.44 g/mol. Its IUPAC name is propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepropane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate
PubChem CID54602571
Molecular FormulaC16H26O10S
Molecular Weight410.44 g/mol
Exact Mass410.12
IUPAC Namepropane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate
SMILESCC(C)(O)O.Cc1ccc(S(=O)(=O)OCC(O)C(O)C(O)C(O)C=O)cc1
InChIInChI=1S/C13H18O8S.C3H8O2/c1-8-2-4-9(5-3-8)22(19,20)21-7-11(16)13(18)12(17)10(15)6-14;1-3(2,4)5/h2-6,10-13,15-18H,7H2,1H3;4-5H,1-2H3
InChIKeyIOUCXNIGBFNYSY-UHFFFAOYSA-N
XLogP-1.95
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate?
The IUPAC name of propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate (CID 54602571) is propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate is CC(C)(O)O.Cc1ccc(S(=O)(=O)OCC(O)C(O)C(O)C(O)C=O)cc1.
What is the InChIKey of propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate?
The InChIKey is IOUCXNIGBFNYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8S.C3H8O2/c1-8-2-4-9(5-3-8)22(19,20)21-7-11(16)13(18)12(17)10(15)6-14;1-3(2,4)5/h2-6,10-13,15-18H,7H2,1H3;4-5H,1-2H3.
What are the key properties of propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate?
propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate has a molecular weight of 410.44 g/mol, XLogP of -1.95, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 54602571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).