[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate

C27H26O9S — CID 72546465

IUPAC[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H26O9S/c1-18-6-8-19(9-7-18)37(31,32)36-23-11-10-22(35-17-16-34-15-14-33-13-12-28)24-25(23)27(30)21-5-3-2-4-20(21)26(24)29/h2-11,28H,12-17H2,1H3
InChIKeyPVWRYFKFQWHYLC-UHFFFAOYSA-N
MW526.56 g/mol
LogP2.94
Rot. Bonds12

About [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate

[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (PubChem CID 72546465) has the molecular formula C27H26O9S and a molecular weight of 526.56 g/mol. Its IUPAC name is [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
PubChem CID72546465
Molecular FormulaC27H26O9S
Molecular Weight526.56 g/mol
Exact Mass526.13
IUPAC Name[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H26O9S/c1-18-6-8-19(9-7-18)37(31,32)36-23-11-10-22(35-17-16-34-15-14-33-13-12-28)24-25(23)27(30)21-5-3-2-4-20(21)26(24)29/h2-11,28H,12-17H2,1H3
InChIKeyPVWRYFKFQWHYLC-UHFFFAOYSA-N
XLogP2.94
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (CID 72546465) is [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is PVWRYFKFQWHYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O9S/c1-18-6-8-19(9-7-18)37(31,32)36-23-11-10-22(35-17-16-34-15-14-33-13-12-28)24-25(23)27(30)21-5-3-2-4-20(21)26(24)29/h2-11,28H,12-17H2,1H3.
What are the key properties of [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 526.56 g/mol, XLogP of 2.94, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 72546465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).