[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene

C29H28O3S — CID 102381440

IUPAC[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene
SMILESC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28O3S/c1-24(23-33(30,31)28-20-12-5-13-21-28)22-32-29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)27-18-10-4-11-19-27/h2-21,24H,22-23H2,1H3/t24-/m0/s1
InChIKeyFWXBRODAWLWRHN-DEOSSOPVSA-N
MW456.61 g/mol
LogP6.11
Rot. Bonds9

About [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene

[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene (PubChem CID 102381440) has the molecular formula C29H28O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene.

Molecular Properties

Compound Name[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene
PubChem CID102381440
Molecular FormulaC29H28O3S
Molecular Weight456.61 g/mol
Exact Mass456.18
IUPAC Name[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene
SMILESC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28O3S/c1-24(23-33(30,31)28-20-12-5-13-21-28)22-32-29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)27-18-10-4-11-19-27/h2-21,24H,22-23H2,1H3/t24-/m0/s1
InChIKeyFWXBRODAWLWRHN-DEOSSOPVSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.11
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

US9771320, Example 74
CID 118220716
US9771320, Example 58
CID 118220764
US9771320, Example 64
CID 118220767
US9771320, Example 4
CID 118220809
US9771320, Example 97
CID 118220850
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 40
CID 118212173
US9771320, Example 24
CID 118212605
US9771320, Example 1
CID 118212778
4-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane
CID 118219068
US9771320, Example 126
CID 118220702

Frequently Asked Questions

What is the IUPAC name of [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene?
The IUPAC name of [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene (CID 102381440) is [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene.
What is the SMILES notation for [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene?
The canonical SMILES for [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene is C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene?
The InChIKey is FWXBRODAWLWRHN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28O3S/c1-24(23-33(30,31)28-20-12-5-13-21-28)22-32-29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)27-18-10-4-11-19-27/h2-21,24H,22-23H2,1H3/t24-/m0/s1.
What are the key properties of [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene?
[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene has a molecular weight of 456.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]-diphenylmethyl]benzene is sourced from PubChem (CID 102381440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).