1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene

C20H26O2S — CID 52541496

IUPAC1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C20H26O2S/c1-20(2,3)19-13-11-18(12-14-19)16-23(21,22)15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3
InChIKeyKGHJCGYSJOWJBN-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.53
Rot. Bonds6

About 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene

1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene (PubChem CID 52541496) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
PubChem CID52541496
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C20H26O2S/c1-20(2,3)19-13-11-18(12-14-19)16-23(21,22)15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3
InChIKeyKGHJCGYSJOWJBN-UHFFFAOYSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
4-benzylsulfonylbutan-1-ol
CID 68839757
3-phenylpropylsulfonylmethanesulfonamide
CID 14460415
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
3-but-2-enylsulfonylpropylbenzene
CID 76865479
2-amino-N-(3-benzylsulfonylpropyl)-2-phenylpropanamide
CID 120589008
6-(3-benzylsulfonylpropylamino)pyridine-2-carbonitrile
CID 133392124
3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
CID 126804224
1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
CID 78876856
3-(2-ethoxyethylsulfonyl)propylbenzene
CID 78832413

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene?
The IUPAC name of 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene (CID 52541496) is 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene is CC(C)(C)c1ccc(CS(=O)(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene?
The InChIKey is KGHJCGYSJOWJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-20(2,3)19-13-11-18(12-14-19)16-23(21,22)15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene?
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene has a molecular weight of 330.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene is sourced from PubChem (CID 52541496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).