4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium

C23H31NO7S — CID 169430102

IUPAC4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium
SMILESCC(C)[C@H]([NH3+])C(=O)OCCCC(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H23NO4.C7H8O3S/c1-12(2)15(17)16(19)20-10-6-9-14(18)21-11-13-7-4-3-5-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,7-8,12,15H,6,9-11,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
InChIKeyLHNCXZRIWGVXTN-RSAXXLAASA-N
MW465.57 g/mol
LogP2.22
Rot. Bonds9

About 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium

4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium (PubChem CID 169430102) has the molecular formula C23H31NO7S and a molecular weight of 465.57 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium
PubChem CID169430102
Molecular FormulaC23H31NO7S
Molecular Weight465.57 g/mol
Exact Mass465.18
IUPAC Name4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium
SMILESCC(C)[C@H]([NH3+])C(=O)OCCCC(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H23NO4.C7H8O3S/c1-12(2)15(17)16(19)20-10-6-9-14(18)21-11-13-7-4-3-5-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,7-8,12,15H,6,9-11,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
InChIKeyLHNCXZRIWGVXTN-RSAXXLAASA-N
XLogP2.22
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 11003739
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate
CID 157314232
benzyl 4-propanoyloxybutanoate
CID 163613543
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
CID 140857151
benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
CID 22120947
(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
CID 171055568
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium (CID 169430102) is 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium is CC(C)[C@H]([NH3+])C(=O)OCCCC(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium?
The InChIKey is LHNCXZRIWGVXTN-RSAXXLAASA-N. The full InChI is InChI=1S/C16H23NO4.C7H8O3S/c1-12(2)15(17)16(19)20-10-6-9-14(18)21-11-13-7-4-3-5-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,7-8,12,15H,6,9-11,17H2,1-2H3;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium?
4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium has a molecular weight of 465.57 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium is sourced from PubChem (CID 169430102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).