[4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene

C20H26O3S — CID 15937235

IUPAC[4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene
SMILESCC(C)(C)OC(CCCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O3S/c1-20(2,3)23-19(16-10-13-17-11-6-4-7-12-17)24(21,22)18-14-8-5-9-15-18/h4-9,11-12,14-15,19H,10,13,16H2,1-3H3
InChIKeyCCALYRQIMTYBIV-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.62
Rot. Bonds7

About [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene

[4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene (PubChem CID 15937235) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene
PubChem CID15937235
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name[4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene
SMILESCC(C)(C)OC(CCCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O3S/c1-20(2,3)23-19(16-10-13-17-11-6-4-7-12-17)24(21,22)18-14-8-5-9-15-18/h4-9,11-12,14-15,19H,10,13,16H2,1-3H3
InChIKeyCCALYRQIMTYBIV-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene?
The IUPAC name of [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene (CID 15937235) is [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene.
What is the SMILES notation for [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene?
The canonical SMILES for [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene is CC(C)(C)OC(CCCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene?
The InChIKey is CCALYRQIMTYBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-20(2,3)23-19(16-10-13-17-11-6-4-7-12-17)24(21,22)18-14-8-5-9-15-18/h4-9,11-12,14-15,19H,10,13,16H2,1-3H3.
What are the key properties of [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene?
[4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene has a molecular weight of 346.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene is sourced from PubChem (CID 15937235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).