(5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate

C13H17NO5S — CID 613237

IUPAC(5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate
SMILESCc1cc2c(c(N)c1OS(C)(=O)=O)C(C)(C)CC(=O)O2
InChIInChI=1S/C13H17NO5S/c1-7-5-8-10(13(2,3)6-9(15)18-8)11(14)12(7)19-20(4,16)17/h5H,6,14H2,1-4H3
InChIKeyUFDYNPOPTCZYFE-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.50
Rot. Bonds2

About (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate

(5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate (PubChem CID 613237) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate.

Molecular Properties

Compound Name(5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate
PubChem CID613237
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate
SMILESCc1cc2c(c(N)c1OS(C)(=O)=O)C(C)(C)CC(=O)O2
InChIInChI=1S/C13H17NO5S/c1-7-5-8-10(13(2,3)6-9(15)18-8)11(14)12(7)19-20(4,16)17/h5H,6,14H2,1-4H3
InChIKeyUFDYNPOPTCZYFE-UHFFFAOYSA-N
XLogP1.50
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate?
The IUPAC name of (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate (CID 613237) is (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate.
What is the SMILES notation for (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate?
The canonical SMILES for (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate is Cc1cc2c(c(N)c1OS(C)(=O)=O)C(C)(C)CC(=O)O2.
What is the InChIKey of (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate?
The InChIKey is UFDYNPOPTCZYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-7-5-8-10(13(2,3)6-9(15)18-8)11(14)12(7)19-20(4,16)17/h5H,6,14H2,1-4H3.
What are the key properties of (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate?
(5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate has a molecular weight of 299.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4,4,7-trimethyl-2-oxo-3H-chromen-6-yl) methanesulfonate is sourced from PubChem (CID 613237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).