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

C29H30O10S — CID 72546466

IUPAC[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H30O10S/c1-20-6-8-21(9-7-20)40(33,34)39-25-11-10-24(38-19-18-37-17-16-36-15-14-35-13-12-30)26-27(25)29(32)23-5-3-2-4-22(23)28(26)31/h2-11,30H,12-19H2,1H3
InChIKeyQGGMWWKXXZNLKF-UHFFFAOYSA-N
MW570.62 g/mol
LogP2.96
Rot. Bonds15

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

[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (PubChem CID 72546466) has the molecular formula C29H30O10S and a molecular weight of 570.62 g/mol. Its IUPAC name is [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
PubChem CID72546466
Molecular FormulaC29H30O10S
Molecular Weight570.62 g/mol
Exact Mass570.16
IUPAC Name[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H30O10S/c1-20-6-8-21(9-7-20)40(33,34)39-25-11-10-24(38-19-18-37-17-16-36-15-14-35-13-12-30)26-27(25)29(32)23-5-3-2-4-22(23)28(26)31/h2-11,30H,12-19H2,1H3
InChIKeyQGGMWWKXXZNLKF-UHFFFAOYSA-N
XLogP2.96
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (CID 72546466) is [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is QGGMWWKXXZNLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O10S/c1-20-6-8-21(9-7-20)40(33,34)39-25-11-10-24(38-19-18-37-17-16-36-15-14-35-13-12-30)26-27(25)29(32)23-5-3-2-4-22(23)28(26)31/h2-11,30H,12-19H2,1H3.
What are the key properties of [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 570.62 g/mol, XLogP of 2.96, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 72546466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).