[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate

C19H19NO6S — CID 118262090

IUPAC[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate
SMILESCOc1cc(C)ccc1C1OC(N)=C(OS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C19H19NO6S/c1-12-8-9-14(15(10-12)24-2)17-16(21)18(19(20)25-17)26-27(22,23)11-13-6-4-3-5-7-13/h3-10,17H,11,20H2,1-2H3
InChIKeyKQHSFMMMQRPLHT-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.32
Rot. Bonds6

About [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate

[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate (PubChem CID 118262090) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate
PubChem CID118262090
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate
SMILESCOc1cc(C)ccc1C1OC(N)=C(OS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C19H19NO6S/c1-12-8-9-14(15(10-12)24-2)17-16(21)18(19(20)25-17)26-27(22,23)11-13-6-4-3-5-7-13/h3-10,17H,11,20H2,1-2H3
InChIKeyKQHSFMMMQRPLHT-UHFFFAOYSA-N
XLogP2.32
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate?
The IUPAC name of [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate (CID 118262090) is [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate.
What is the SMILES notation for [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate?
The canonical SMILES for [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate is COc1cc(C)ccc1C1OC(N)=C(OS(=O)(=O)Cc2ccccc2)C1=O.
What is the InChIKey of [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate?
The InChIKey is KQHSFMMMQRPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-12-8-9-14(15(10-12)24-2)17-16(21)18(19(20)25-17)26-27(22,23)11-13-6-4-3-5-7-13/h3-10,17H,11,20H2,1-2H3.
What are the key properties of [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate?
[2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate has a molecular weight of 389.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2-methoxy-4-methylphenyl)-4-oxofuran-3-yl] phenylmethanesulfonate is sourced from PubChem (CID 118262090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).