[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate

C17H20O4S — CID 142685942

IUPAC[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
SMILESCc1ccc(O)c(C(CCOS(C)(=O)=O)c2ccccc2)c1
InChIInChI=1S/C17H20O4S/c1-13-8-9-17(18)16(12-13)15(10-11-21-22(2,19)20)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3
InChIKeyFIUQHAJKPJXNIH-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.20
Rot. Bonds6

About [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate

[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate (PubChem CID 142685942) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
PubChem CID142685942
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
SMILESCc1ccc(O)c(C(CCOS(C)(=O)=O)c2ccccc2)c1
InChIInChI=1S/C17H20O4S/c1-13-8-9-17(18)16(12-13)15(10-11-21-22(2,19)20)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3
InChIKeyFIUQHAJKPJXNIH-UHFFFAOYSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.20
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-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968
2-[(1R)-3-(dimethylamino)-1-phenylpropyl]-4-methylphenol
CID 59775365
2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol
CID 16752583
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 11468528
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate
CID 130303257
2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-5-methylphenyl]-phenylmethyl]-6-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-4-methylphenol
CID 23156103
[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
3-(2-hydroxy-5-methylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 4999569

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?
The IUPAC name of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate (CID 142685942) is [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate.
What is the SMILES notation for [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?
The canonical SMILES for [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate is Cc1ccc(O)c(C(CCOS(C)(=O)=O)c2ccccc2)c1.
What is the InChIKey of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?
The InChIKey is FIUQHAJKPJXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-13-8-9-17(18)16(12-13)15(10-11-21-22(2,19)20)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3.
What are the key properties of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate is sourced from PubChem (CID 142685942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).