2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium

C21H18ClO7S+ — CID 54708300

IUPAC2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium
SMILESCC(=O)Oc1ccccc1C(=O)OCC[S+](C)c1c(O)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C21H17ClO7S/c1-12(23)28-16-6-4-3-5-15(16)20(25)27-9-10-30(2)19-18(24)14-8-7-13(22)11-17(14)29-21(19)26/h3-8,11H,9-10H2,1-2H3/p+1
InChIKeySPHCEVPSMBBYEN-UHFFFAOYSA-O
MW449.89 g/mol
LogP3.54
Rot. Bonds6

About 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium

2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium (PubChem CID 54708300) has the molecular formula C21H18ClO7S+ and a molecular weight of 449.89 g/mol. Its IUPAC name is 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium.

Molecular Properties

Compound Name2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium
PubChem CID54708300
Molecular FormulaC21H18ClO7S+
Molecular Weight449.89 g/mol
Exact Mass449.05
IUPAC Name2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium
SMILESCC(=O)Oc1ccccc1C(=O)OCC[S+](C)c1c(O)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C21H17ClO7S/c1-12(23)28-16-6-4-3-5-15(16)20(25)27-9-10-30(2)19-18(24)14-8-7-13(22)11-17(14)29-21(19)26/h3-8,11H,9-10H2,1-2H3/p+1
InChIKeySPHCEVPSMBBYEN-UHFFFAOYSA-O
XLogP3.54
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
CID 139713408
(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
CID 54721086
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
CID 54723330
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
CID 54723329
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
(4,7-dihydroxy-2-oxochromen-3-yl) acetate
CID 54735281

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium?
The IUPAC name of 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium (CID 54708300) is 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium.
What is the SMILES notation for 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium?
The canonical SMILES for 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium is CC(=O)Oc1ccccc1C(=O)OCC[S+](C)c1c(O)c2ccc(Cl)cc2oc1=O.
What is the InChIKey of 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium?
The InChIKey is SPHCEVPSMBBYEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17ClO7S/c1-12(23)28-16-6-4-3-5-15(16)20(25)27-9-10-30(2)19-18(24)14-8-7-13(22)11-17(14)29-21(19)26/h3-8,11H,9-10H2,1-2H3/p+1.
What are the key properties of 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium?
2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium has a molecular weight of 449.89 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium is sourced from PubChem (CID 54708300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).