(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate

C20H19ClO5S — CID 2293295

IUPAC(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
SMILESCCCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12
InChIInChI=1S/C20H19ClO5S/c1-3-4-5-14-10-20(22)25-18-12-19(17(21)11-16(14)18)26-27(23,24)15-8-6-13(2)7-9-15/h6-12H,3-5H2,1-2H3
InChIKeyKGIWGGHOBOFEAM-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.87
Rot. Bonds6

About (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate

(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate (PubChem CID 2293295) has the molecular formula C20H19ClO5S and a molecular weight of 406.89 g/mol. Its IUPAC name is (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
PubChem CID2293295
Molecular FormulaC20H19ClO5S
Molecular Weight406.89 g/mol
Exact Mass406.06
IUPAC Name(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
SMILESCCCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12
InChIInChI=1S/C20H19ClO5S/c1-3-4-5-14-10-20(22)25-18-12-19(17(21)11-16(14)18)26-27(23,24)15-8-6-13(2)7-9-15/h6-12H,3-5H2,1-2H3
InChIKeyKGIWGGHOBOFEAM-UHFFFAOYSA-N
XLogP4.87
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate 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

(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
CID 2292434
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
4-butyl-6-methylchromen-2-one
CID 6613364
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3807428
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4908531
4-butyl-6-methylchromen-2-one;formonitrile
CID 6613363
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706

Frequently Asked Questions

What is the IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate (CID 2293295) is (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate is CCCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12.
What is the InChIKey of (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate?
The InChIKey is KGIWGGHOBOFEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO5S/c1-3-4-5-14-10-20(22)25-18-12-19(17(21)11-16(14)18)26-27(23,24)15-8-6-13(2)7-9-15/h6-12H,3-5H2,1-2H3.
What are the key properties of (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate?
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate has a molecular weight of 406.89 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2293295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).