(3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate

C19H26O5S — CID 13309323

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C19H26O5S/c1-4-5-6-7-8-9-12-25(21,22)24-16-10-11-17-14(2)15(3)19(20)23-18(17)13-16/h10-11,13H,4-9,12H2,1-3H3
InChIKeyAGPJJABFFVKIAA-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.48
Rot. Bonds9

About (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate

(3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate (PubChem CID 13309323) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate
PubChem CID13309323
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C19H26O5S/c1-4-5-6-7-8-9-12-25(21,22)24-16-10-11-17-14(2)15(3)19(20)23-18(17)13-16/h10-11,13H,4-9,12H2,1-3H3
InChIKeyAGPJJABFFVKIAA-UHFFFAOYSA-N
XLogP4.48
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
5,7-Dimethoxycoumarin
CID 2775
Auraptene
CID 1550607
Methylumbelliferone
CID 10748
Irosustat
CID 5287541
Esuprone
CID 65827
4-Methyl-7-(2-propyn-1-yloxy)-2H-1-benzopyran-2-one
CID 68872
4-Methylumbelliferyl acetate
CID 366
7-Ethoxycoumarin
CID 35703
5,7-Dihydroxy-4-methylcoumarin
CID 5354284
7-Methoxy-4-methylcoumarin
CID 390807

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate (CID 13309323) is (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate is CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate?
The InChIKey is AGPJJABFFVKIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S/c1-4-5-6-7-8-9-12-25(21,22)24-16-10-11-17-14(2)15(3)19(20)23-18(17)13-16/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate?
(3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate has a molecular weight of 366.48 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) octane-1-sulfonate is sourced from PubChem (CID 13309323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).