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

C25H22O8S — CID 72546228

IUPAC[4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H22O8S/c1-16-6-8-17(9-7-16)34(29,30)33-21-11-10-20(32-15-14-31-13-12-26)22-23(21)25(28)19-5-3-2-4-18(19)24(22)27/h2-11,26H,12-15H2,1H3
InChIKeyKYLBPQMBXZPHIZ-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.93
Rot. Bonds9

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

[4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (PubChem CID 72546228) has the molecular formula C25H22O8S and a molecular weight of 482.51 g/mol. Its IUPAC name is [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
PubChem CID72546228
Molecular FormulaC25H22O8S
Molecular Weight482.51 g/mol
Exact Mass482.10
IUPAC Name[4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H22O8S/c1-16-6-8-17(9-7-16)34(29,30)33-21-11-10-20(32-15-14-31-13-12-26)22-23(21)25(28)19-5-3-2-4-18(19)24(22)27/h2-11,26H,12-15H2,1H3
InChIKeyKYLBPQMBXZPHIZ-UHFFFAOYSA-N
XLogP2.93
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (CID 72546228) is [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(OCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is KYLBPQMBXZPHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O8S/c1-16-6-8-17(9-7-16)34(29,30)33-21-11-10-20(32-15-14-31-13-12-26)22-23(21)25(28)19-5-3-2-4-18(19)24(22)27/h2-11,26H,12-15H2,1H3.
What are the key properties of [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
[4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 482.51 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 72546228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).