7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate

C16H17ClO5S — CID 139713411

IUPAC7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate
SMILESCC[S+](CC(=O)OC(C)C)c1c([O-])c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C16H17ClO5S/c1-4-23(8-13(18)21-9(2)3)15-14(19)11-6-5-10(17)7-12(11)22-16(15)20/h5-7,9H,4,8H2,1-3H3
InChIKeyCGKVSMRXJKPCAI-UHFFFAOYSA-N
MW356.83 g/mol
LogP2.47
Rot. Bonds5

About 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate

7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate (PubChem CID 139713411) has the molecular formula C16H17ClO5S and a molecular weight of 356.83 g/mol. Its IUPAC name is 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate.

Molecular Properties

Compound Name7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate
PubChem CID139713411
Molecular FormulaC16H17ClO5S
Molecular Weight356.83 g/mol
Exact Mass356.05
IUPAC Name7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate
SMILESCC[S+](CC(=O)OC(C)C)c1c([O-])c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C16H17ClO5S/c1-4-23(8-13(18)21-9(2)3)15-14(19)11-6-5-10(17)7-12(11)22-16(15)20/h5-7,9H,4,8H2,1-3H3
InChIKeyCGKVSMRXJKPCAI-UHFFFAOYSA-N
XLogP2.47
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate?
The IUPAC name of 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate (CID 139713411) is 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate.
What is the SMILES notation for 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate?
The canonical SMILES for 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate is CC[S+](CC(=O)OC(C)C)c1c([O-])c2ccc(Cl)cc2oc1=O.
What is the InChIKey of 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate?
The InChIKey is CGKVSMRXJKPCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5S/c1-4-23(8-13(18)21-9(2)3)15-14(19)11-6-5-10(17)7-12(11)22-16(15)20/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate?
7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate has a molecular weight of 356.83 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[ethyl-(2-oxo-2-propan-2-yloxyethyl)sulfonio]-2-oxochromen-4-olate is sourced from PubChem (CID 139713411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).