phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate

C18H12O7S — CID 12554396

IUPACphenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate
SMILESCOc1c2occc2c(S(=O)(=O)Oc2ccccc2)c2ccc(=O)oc12
InChIInChI=1S/C18H12O7S/c1-22-17-15-13(9-10-23-15)18(12-7-8-14(19)24-16(12)17)26(20,21)25-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyDXPNASSGKZOCAS-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.32
Rot. Bonds4

About phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate

phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate (PubChem CID 12554396) has the molecular formula C18H12O7S and a molecular weight of 372.35 g/mol. Its IUPAC name is phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate.

Molecular Properties

Compound Namephenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate
PubChem CID12554396
Molecular FormulaC18H12O7S
Molecular Weight372.35 g/mol
Exact Mass372.03
IUPAC Namephenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate
SMILESCOc1c2occc2c(S(=O)(=O)Oc2ccccc2)c2ccc(=O)oc12
InChIInChI=1S/C18H12O7S/c1-22-17-15-13(9-10-23-15)18(12-7-8-14(19)24-16(12)17)26(20,21)25-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyDXPNASSGKZOCAS-UHFFFAOYSA-N
XLogP3.32
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate?
The IUPAC name of phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate (CID 12554396) is phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate.
What is the SMILES notation for phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate?
The canonical SMILES for phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate is COc1c2occc2c(S(=O)(=O)Oc2ccccc2)c2ccc(=O)oc12.
What is the InChIKey of phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate?
The InChIKey is DXPNASSGKZOCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O7S/c1-22-17-15-13(9-10-23-15)18(12-7-8-14(19)24-16(12)17)26(20,21)25-11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate?
phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate has a molecular weight of 372.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate is sourced from PubChem (CID 12554396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).