[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane

C15H17NO4S2 — CID 159412825

IUPAC[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
SMILESCc1ccc(S(=O)(=O)O[C@H](C(N)=O)c2ccccc2)cc1.S
InChIInChI=1S/C15H15NO4S.H2S/c1-11-7-9-13(10-8-11)21(18,19)20-14(15(16)17)12-5-3-2-4-6-12;/h2-10,14H,1H3,(H2,16,17);1H2/t14-;/m0./s1
InChIKeyLOUGMVPTDWQBAF-UQKRIMTDSA-N
MW339.44 g/mol
LogP2.04
Rot. Bonds5

About [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane

[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane (PubChem CID 159412825) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane.

Molecular Properties

Compound Name[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
PubChem CID159412825
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
SMILESCc1ccc(S(=O)(=O)O[C@H](C(N)=O)c2ccccc2)cc1.S
InChIInChI=1S/C15H15NO4S.H2S/c1-11-7-9-13(10-8-11)21(18,19)20-14(15(16)17)12-5-3-2-4-6-12;/h2-10,14H,1H3,(H2,16,17);1H2/t14-;/m0./s1
InChIKeyLOUGMVPTDWQBAF-UQKRIMTDSA-N
XLogP2.04
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) methanesulfonate
CID 57276683
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
[(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate
CID 25265202
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
CID 172832432
CID 172832432
(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate
CID 87701152
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane?
The IUPAC name of [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane (CID 159412825) is [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane.
What is the SMILES notation for [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane?
The canonical SMILES for [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane is Cc1ccc(S(=O)(=O)O[C@H](C(N)=O)c2ccccc2)cc1.S.
What is the InChIKey of [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane?
The InChIKey is LOUGMVPTDWQBAF-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H15NO4S.H2S/c1-11-7-9-13(10-8-11)21(18,19)20-14(15(16)17)12-5-3-2-4-6-12;/h2-10,14H,1H3,(H2,16,17);1H2/t14-;/m0./s1.
What are the key properties of [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane?
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane has a molecular weight of 339.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane is sourced from PubChem (CID 159412825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).