(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate

C20H16O5S — CID 18190635

IUPAC(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)C3=Cc4ccccc4CC3)ccc12
InChIInChI=1S/C20H16O5S/c1-13-10-20(21)24-19-12-16(7-9-18(13)19)25-26(22,23)17-8-6-14-4-2-3-5-15(14)11-17/h2-5,7,9-12H,6,8H2,1H3
InChIKeyMJDHSOZIJFRQIA-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.80
Rot. Bonds3

About (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate

(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate (PubChem CID 18190635) has the molecular formula C20H16O5S and a molecular weight of 368.41 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate
PubChem CID18190635
Molecular FormulaC20H16O5S
Molecular Weight368.41 g/mol
Exact Mass368.07
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)C3=Cc4ccccc4CC3)ccc12
InChIInChI=1S/C20H16O5S/c1-13-10-20(21)24-19-12-16(7-9-18(13)19)25-26(22,23)17-8-6-14-4-2-3-5-15(14)11-17/h2-5,7,9-12H,6,8H2,1H3
InChIKeyMJDHSOZIJFRQIA-UHFFFAOYSA-N
XLogP3.80
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.80
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'}

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Related Compounds

bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 7510280
7-(2-fluoro-1-phenylethoxy)-4-methylchromen-2-one
CID 164804491
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
CID 10708344
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
7-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 1178038

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate (CID 18190635) is (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate is Cc1cc(=O)oc2cc(OS(=O)(=O)C3=Cc4ccccc4CC3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate?
The InChIKey is MJDHSOZIJFRQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5S/c1-13-10-20(21)24-19-12-16(7-9-18(13)19)25-26(22,23)17-8-6-14-4-2-3-5-15(14)11-17/h2-5,7,9-12H,6,8H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate?
(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate has a molecular weight of 368.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate is sourced from PubChem (CID 18190635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).