tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid

C30H38O6S — CID 91042870

IUPACtert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid
SMILESCC[C@@H](CCC(=O)OC(C)(C)C)c1ccc(OC)c(-c2ccccc2)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H30O3.C7H8O3S/c1-6-17(13-15-22(24)26-23(2,3)4)19-12-14-21(25-5)20(16-19)18-10-8-7-9-11-18;1-6-2-4-7(5-3-6)11(8,9)10/h7-12,14,16-17H,6,13,15H2,1-5H3;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
InChIKeyIQEQUFOBUFWXRO-LMOVPXPDSA-N
MW526.70 g/mol
LogP7.22
Rot. Bonds8

About tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid

tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid (PubChem CID 91042870) has the molecular formula C30H38O6S and a molecular weight of 526.70 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid
PubChem CID91042870
Molecular FormulaC30H38O6S
Molecular Weight526.70 g/mol
Exact Mass526.24
IUPAC Nametert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid
SMILESCC[C@@H](CCC(=O)OC(C)(C)C)c1ccc(OC)c(-c2ccccc2)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H30O3.C7H8O3S/c1-6-17(13-15-22(24)26-23(2,3)4)19-12-14-21(25-5)20(16-19)18-10-8-7-9-11-18;1-6-2-4-7(5-3-6)11(8,9)10/h7-12,14,16-17H,6,13,15H2,1-5H3;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
InChIKeyIQEQUFOBUFWXRO-LMOVPXPDSA-N
XLogP7.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid?
The IUPAC name of tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid (CID 91042870) is tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid is CC[C@@H](CCC(=O)OC(C)(C)C)c1ccc(OC)c(-c2ccccc2)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid?
The InChIKey is IQEQUFOBUFWXRO-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H30O3.C7H8O3S/c1-6-17(13-15-22(24)26-23(2,3)4)19-12-14-21(25-5)20(16-19)18-10-8-7-9-11-18;1-6-2-4-7(5-3-6)11(8,9)10/h7-12,14,16-17H,6,13,15H2,1-5H3;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1.
What are the key properties of tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid?
tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid has a molecular weight of 526.70 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 91042870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).