3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid

C24H26O4S — CID 174474202

IUPAC3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid
SMILESO=S(=O)(O)C(COCc1ccccc1)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26O4S/c25-29(26,27)24(19-28-18-22-14-8-3-9-15-22)23(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,23-24H,16-19H2,(H,25,26,27)
InChIKeyRNHUSVHVMMIYED-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.56
Rot. Bonds10

About 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid

3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid (PubChem CID 174474202) has the molecular formula C24H26O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid.

Molecular Properties

Compound Name3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid
PubChem CID174474202
Molecular FormulaC24H26O4S
Molecular Weight410.54 g/mol
Exact Mass410.16
IUPAC Name3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid
SMILESO=S(=O)(O)C(COCc1ccccc1)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26O4S/c25-29(26,27)24(19-28-18-22-14-8-3-9-15-22)23(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,23-24H,16-19H2,(H,25,26,27)
InChIKeyRNHUSVHVMMIYED-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
CID 122365191
2-phenylmethoxyethane-1,1-diol
CID 59866645
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
(2S,3S)-2-benzyl-3-hydroxy-4-phenylmethoxybutanoic acid
CID 10566133
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601
3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid
CID 71342429
2-bromo-3-phenylmethoxypropanoyl chloride
CID 154663472
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid?
The IUPAC name of 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid (CID 174474202) is 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid.
What is the SMILES notation for 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid?
The canonical SMILES for 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid is O=S(=O)(O)C(COCc1ccccc1)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid?
The InChIKey is RNHUSVHVMMIYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S/c25-29(26,27)24(19-28-18-22-14-8-3-9-15-22)23(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,23-24H,16-19H2,(H,25,26,27).
What are the key properties of 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid?
3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid has a molecular weight of 410.54 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid is sourced from PubChem (CID 174474202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).