[(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate

C20H20O5S — CID 155549446

IUPAC[(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)C1
InChIInChI=1S/C20H20O5S/c1-26(22,23)25-15-7-4-6-14(11-15)19-12-18(21)17-10-9-13-5-2-3-8-16(13)20(17)24-19/h2-3,5,8-10,12,14-15H,4,6-7,11H2,1H3/t14-,15-/m1/s1
InChIKeyPENHSPZKAODAGN-HUUCEWRRSA-N
MW372.44 g/mol
LogP3.95
Rot. Bonds3

About [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate

[(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate (PubChem CID 155549446) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate
PubChem CID155549446
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name[(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)C1
InChIInChI=1S/C20H20O5S/c1-26(22,23)25-15-7-4-6-14(11-15)19-12-18(21)17-10-9-13-5-2-3-8-16(13)20(17)24-19/h2-3,5,8-10,12,14-15H,4,6-7,11H2,1H3/t14-,15-/m1/s1
InChIKeyPENHSPZKAODAGN-HUUCEWRRSA-N
XLogP3.95
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Alpha-Naphthoflavone
CID 11790
3',4'-Dimethoxy-alpha-naphthoflavone
CID 276138
Tecomaquinone I
CID 3574508
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
alpha-Naphthoflavanone
CID 9898204
2-(4-Methoxyphenyl)benzo[h]chromen-4-one
CID 97548
4H-Naphtho(2,3-b)pyran-4-one, 2-phenyl-
CID 623342
3-(2-Methoxyphenyl)benzo[f]chromen-1-one
CID 688681
2-(3-Methoxyphenyl)benzo[h]chromen-4-one
CID 24721239
(E)-1-(2-ethoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 56651926
(E)-1-(2-methoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 118732193

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate?
The IUPAC name of [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate (CID 155549446) is [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate is CS(=O)(=O)O[C@@H]1CCC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)C1.
What is the InChIKey of [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate?
The InChIKey is PENHSPZKAODAGN-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H20O5S/c1-26(22,23)25-15-7-4-6-14(11-15)19-12-18(21)17-10-9-13-5-2-3-8-16(13)20(17)24-19/h2-3,5,8-10,12,14-15H,4,6-7,11H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate?
[(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate has a molecular weight of 372.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 155549446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).