2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol

C25H26O4S — CID 91382865

IUPAC2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)CC(CO)COC(=Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26O4S/c1-20-12-14-24(15-13-20)30(27,28)19-22(17-26)18-29-25(23-10-6-3-7-11-23)16-21-8-4-2-5-9-21/h2-16,22,26H,17-19H2,1H3
InChIKeyBDCLOMMVQIAQRS-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.59
Rot. Bonds9

About 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol

2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol (PubChem CID 91382865) has the molecular formula C25H26O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol.

Molecular Properties

Compound Name2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol
PubChem CID91382865
Molecular FormulaC25H26O4S
Molecular Weight422.55 g/mol
Exact Mass422.16
IUPAC Name2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)CC(CO)COC(=Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26O4S/c1-20-12-14-24(15-13-20)30(27,28)19-22(17-26)18-29-25(23-10-6-3-7-11-23)16-21-8-4-2-5-9-21/h2-16,22,26H,17-19H2,1H3
InChIKeyBDCLOMMVQIAQRS-UHFFFAOYSA-N
XLogP4.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
CID 135060993
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxydodecan-3-ol
CID 135062260
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
CID 135062265
(E)-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296283
(E)-2-(4-methylphenyl)sulfonyl-1-phenylpent-2-ene-1,4-diol
CID 14296288
(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296292
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
1-[(2S)-3,3-difluoro-3-phenyl-2-phenylmethoxypropyl]sulfinyl-4-methylbenzene
CID 101624772

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol?
The IUPAC name of 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol (CID 91382865) is 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol.
What is the SMILES notation for 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol?
The canonical SMILES for 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol is Cc1ccc(S(=O)(=O)CC(CO)COC(=Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol?
The InChIKey is BDCLOMMVQIAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S/c1-20-12-14-24(15-13-20)30(27,28)19-22(17-26)18-29-25(23-10-6-3-7-11-23)16-21-8-4-2-5-9-21/h2-16,22,26H,17-19H2,1H3.
What are the key properties of 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol?
2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol has a molecular weight of 422.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol is sourced from PubChem (CID 91382865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).