[2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate

C19H24O9S2 — CID 14308599

IUPAC[2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(O)C(O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H24O9S2/c1-13-3-7-15(8-4-13)29(23,24)27-11-17(20)19(22)18(21)12-28-30(25,26)16-9-5-14(2)6-10-16/h3-10,17-22H,11-12H2,1-2H3
InChIKeyKIRBZINPOFKAPC-UHFFFAOYSA-N
MW460.53 g/mol
LogP0.50
Rot. Bonds10

About [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate

[2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate (PubChem CID 14308599) has the molecular formula C19H24O9S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
PubChem CID14308599
Molecular FormulaC19H24O9S2
Molecular Weight460.53 g/mol
Exact Mass460.09
IUPAC Name[2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(O)C(O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H24O9S2/c1-13-3-7-15(8-4-13)29(23,24)27-11-17(20)19(22)18(21)12-28-30(25,26)16-9-5-14(2)6-10-16/h3-10,17-22H,11-12H2,1-2H3
InChIKeyKIRBZINPOFKAPC-UHFFFAOYSA-N
XLogP0.50
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate (CID 14308599) is [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)C(O)C(O)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The InChIKey is KIRBZINPOFKAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O9S2/c1-13-3-7-15(8-4-13)29(23,24)27-11-17(20)19(22)18(21)12-28-30(25,26)16-9-5-14(2)6-10-16/h3-10,17-22H,11-12H2,1-2H3.
What are the key properties of [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
[2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate has a molecular weight of 460.53 g/mol, XLogP of 0.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14308599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).