[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate

C19H18O5S — CID 166111472

IUPAC[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate
SMILESCc1cc([C@H](C)OS(C)(=O)=O)c2oc(-c3ccccc3)cc(=O)c2c1
InChIInChI=1S/C19H18O5S/c1-12-9-15(13(2)24-25(3,21)22)19-16(10-12)17(20)11-18(23-19)14-7-5-4-6-8-14/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyFPNGCQGONYKKEX-ZDUSSCGKSA-N
MW358.42 g/mol
LogP3.81
Rot. Bonds4

About [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate

[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate (PubChem CID 166111472) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate
PubChem CID166111472
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate
SMILESCc1cc([C@H](C)OS(C)(=O)=O)c2oc(-c3ccccc3)cc(=O)c2c1
InChIInChI=1S/C19H18O5S/c1-12-9-15(13(2)24-25(3,21)22)19-16(10-12)17(20)11-18(23-19)14-7-5-4-6-8-14/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyFPNGCQGONYKKEX-ZDUSSCGKSA-N
XLogP3.81
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid
CID 10496062
3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one
CID 166111198
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
CID 166111060
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146863
6,8-diamino-7-hydroxy-2-phenylchromen-4-one
CID 45116967
2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid
CID 175824662

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate (CID 166111472) is [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate is Cc1cc([C@H](C)OS(C)(=O)=O)c2oc(-c3ccccc3)cc(=O)c2c1.
What is the InChIKey of [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate?
The InChIKey is FPNGCQGONYKKEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18O5S/c1-12-9-15(13(2)24-25(3,21)22)19-16(10-12)17(20)11-18(23-19)14-7-5-4-6-8-14/h4-11,13H,1-3H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate?
[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate has a molecular weight of 358.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate is sourced from PubChem (CID 166111472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).