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

C16H20O5S — CID 13309332

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C16H20O5S/c1-4-5-6-9-22(18,19)21-13-7-8-14-11(2)12(3)16(17)20-15(14)10-13/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDWEKBCBUCZZCAZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.31
Rot. Bonds6

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

(3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate (PubChem CID 13309332) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate
PubChem CID13309332
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C16H20O5S/c1-4-5-6-9-22(18,19)21-13-7-8-14-11(2)12(3)16(17)20-15(14)10-13/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDWEKBCBUCZZCAZ-UHFFFAOYSA-N
XLogP3.31
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.31
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'}

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Related Compounds

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CID 10228
4-Methylumbelliferone
CID 5280567
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CID 2775
Auraptene
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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) pentane-1-sulfonate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate (CID 13309332) is (3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate is CCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate?
The InChIKey is DWEKBCBUCZZCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-4-5-6-9-22(18,19)21-13-7-8-14-11(2)12(3)16(17)20-15(14)10-13/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate?
(3,4-dimethyl-2-oxochromen-7-yl) pentane-1-sulfonate has a molecular weight of 324.40 g/mol, XLogP of 3.31, 6 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) pentane-1-sulfonate is sourced from PubChem (CID 13309332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).