[[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene

C32H34O3S — CID 175678427

IUPAC[[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene
SMILESC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H34O3S/c1-26(23-27(2)25-36(33,34)31-21-13-6-14-22-31)24-35-32(28-15-7-3-8-16-28,29-17-9-4-10-18-29)30-19-11-5-12-20-30/h3-22,26-27H,23-25H2,1-2H3/t26-,27+/m0/s1
InChIKeyVQEIPCILAKOVTI-RRPNLBNLSA-N
MW498.69 g/mol
LogP7.13
Rot. Bonds11

About [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene

[[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene (PubChem CID 175678427) has the molecular formula C32H34O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene.

Molecular Properties

Compound Name[[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene
PubChem CID175678427
Molecular FormulaC32H34O3S
Molecular Weight498.69 g/mol
Exact Mass498.22
IUPAC Name[[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene
SMILESC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H34O3S/c1-26(23-27(2)25-36(33,34)31-21-13-6-14-22-31)24-35-32(28-15-7-3-8-16-28,29-17-9-4-10-18-29)30-19-11-5-12-20-30/h3-22,26-27H,23-25H2,1-2H3/t26-,27+/m0/s1
InChIKeyVQEIPCILAKOVTI-RRPNLBNLSA-N
XLogP7.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
[[(2S)-2-methylpent-4-enoxy]-diphenylmethyl]benzene
CID 178116138
4-(benzenesulfonyl)-3-methylbutan-1-amine
CID 115036309
4-(benzenesulfonyl)-3-methylbutan-1-ol
CID 13358237
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
CID 10903767
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
1-(benzenesulfonyl)-3-methoxypropan-2-amine
CID 107508474

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene?
The IUPAC name of [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene (CID 175678427) is [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene.
What is the SMILES notation for [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene?
The canonical SMILES for [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene is C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene?
The InChIKey is VQEIPCILAKOVTI-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H34O3S/c1-26(23-27(2)25-36(33,34)31-21-13-6-14-22-31)24-35-32(28-15-7-3-8-16-28,29-17-9-4-10-18-29)30-19-11-5-12-20-30/h3-22,26-27H,23-25H2,1-2H3/t26-,27+/m0/s1.
What are the key properties of [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene?
[[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene has a molecular weight of 498.69 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R)-5-(benzenesulfonyl)-2,4-dimethylpentoxy]-diphenylmethyl]benzene is sourced from PubChem (CID 175678427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).