2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate

C18H16O6S — CID 57386890

IUPAC2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C18H16O6S/c1-13-2-7-16(8-3-13)25(20,21)23-11-10-22-15-6-4-14-5-9-18(19)24-17(14)12-15/h2-9,12H,10-11H2,1H3
InChIKeyRCBJZLPHIUHSSP-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.89
Rot. Bonds6

About 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate

2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate (PubChem CID 57386890) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate
PubChem CID57386890
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C18H16O6S/c1-13-2-7-16(8-3-13)25(20,21)23-11-10-22-15-6-4-14-5-9-18(19)24-17(14)12-15/h2-9,12H,10-11H2,1H3
InChIKeyRCBJZLPHIUHSSP-UHFFFAOYSA-N
XLogP2.89
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate (CID 57386890) is 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate?
The InChIKey is RCBJZLPHIUHSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-13-2-7-16(8-3-13)25(20,21)23-11-10-22-15-6-4-14-5-9-18(19)24-17(14)12-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate?
2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate has a molecular weight of 360.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57386890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).