1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene

C19H24O2S — CID 78876856

IUPAC1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
SMILESCC(c1ccccc1)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24O2S/c1-15(17-8-6-5-7-9-17)22(20,21)14-16-10-12-18(13-11-16)19(2,3)4/h5-13,15H,14H2,1-4H3
InChIKeyDZTBXRHQWZSPLH-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.66
Rot. Bonds4

About 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene

1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene (PubChem CID 78876856) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
PubChem CID78876856
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
SMILESCC(c1ccccc1)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H24O2S/c1-15(17-8-6-5-7-9-17)22(20,21)14-16-10-12-18(13-11-16)19(2,3)4/h5-13,15H,14H2,1-4H3
InChIKeyDZTBXRHQWZSPLH-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64914537
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
[4-[1-(3-methylphenyl)ethylsulfonylmethyl]phenyl]methanol
CID 110005761
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
CID 101258013
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81198026
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
3-benzylsulfonylbutan-2-one
CID 64644087
[nitro(phenyl)methyl]sulfonylmethylbenzene
CID 561365
3-(4-tert-butylphenyl)-1-phenylpropane-1,2-diol
CID 103459420
N-benzhydryl-N-[(4-tert-butylphenyl)methyl]benzamide
CID 42703438

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene?
The IUPAC name of 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene (CID 78876856) is 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene is CC(c1ccccc1)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene?
The InChIKey is DZTBXRHQWZSPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c1-15(17-8-6-5-7-9-17)22(20,21)14-16-10-12-18(13-11-16)19(2,3)4/h5-13,15H,14H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene?
1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene has a molecular weight of 316.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene is sourced from PubChem (CID 78876856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).