[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate

C30H30O5S — CID 86599063

IUPAC[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)Cc2cccc(Cc3ccccc3)c2OCc2ccccc2)cc1
InChIInChI=1S/C30H30O5S/c1-23-15-17-29(18-16-23)36(32,33)35-22-28(31)20-27-14-8-13-26(19-24-9-4-2-5-10-24)30(27)34-21-25-11-6-3-7-12-25/h2-18,28,31H,19-22H2,1H3
InChIKeyDLCWRAYJMXUVOO-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.47
Rot. Bonds11

About [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate

[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 86599063) has the molecular formula C30H30O5S and a molecular weight of 502.63 g/mol. Its IUPAC name is [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID86599063
Molecular FormulaC30H30O5S
Molecular Weight502.63 g/mol
Exact Mass502.18
IUPAC Name[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)Cc2cccc(Cc3ccccc3)c2OCc2ccccc2)cc1
InChIInChI=1S/C30H30O5S/c1-23-15-17-29(18-16-23)36(32,33)35-22-28(31)20-27-14-8-13-26(19-24-9-4-2-5-10-24)30(27)34-21-25-11-6-3-7-12-25/h2-18,28,31H,19-22H2,1H3
InChIKeyDLCWRAYJMXUVOO-UHFFFAOYSA-N
XLogP5.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[2-hydroxy-3-(6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propyl] 4-methylbenzenesulfonate
CID 87506317
[(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate
CID 86598550
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137

Frequently Asked Questions

What is the IUPAC name of [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 86599063) is [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)Cc2cccc(Cc3ccccc3)c2OCc2ccccc2)cc1.
What is the InChIKey of [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is DLCWRAYJMXUVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5S/c1-23-15-17-29(18-16-23)36(32,33)35-22-28(31)20-27-14-8-13-26(19-24-9-4-2-5-10-24)30(27)34-21-25-11-6-3-7-12-25/h2-18,28,31H,19-22H2,1H3.
What are the key properties of [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 502.63 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86599063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).