2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene

C20H26O5S — CID 154721041

IUPAC2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(c2ccccc2)S(=O)(=O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C20H26O5S/c1-20(2,3)26(21,22)19(14-10-8-7-9-11-14)18-16(24-5)12-15(23-4)13-17(18)25-6/h7-13,19H,1-6H3
InChIKeyVDMHUDWNUIFIIA-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.02
Rot. Bonds6

About 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene

2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene (PubChem CID 154721041) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
PubChem CID154721041
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(c2ccccc2)S(=O)(=O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C20H26O5S/c1-20(2,3)26(21,22)19(14-10-8-7-9-11-14)18-16(24-5)12-15(23-4)13-17(18)25-6/h7-13,19H,1-6H3
InChIKeyVDMHUDWNUIFIIA-UHFFFAOYSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
1,3,5-trimethoxy-2-[phenoxy(phenyl)methyl]benzene
CID 162411633
[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate
CID 175486411
2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene
CID 154721045
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
2-(3-hydroxy-1-phenylpropyl)-3,5-dimethoxyphenol
CID 25139966
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid
CID 19389744
2-[(2-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 46896091
N-(2-amino-1,2-diphenylethyl)-2,4-dimethoxybenzenesulfonamide
CID 122362570
2,4-dimethoxy-1-[(1S,2R)-2,3,3-trimethyl-1-phenylbutyl]benzene
CID 134977558
2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
CID 63438924

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene (CID 154721041) is 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(c2ccccc2)S(=O)(=O)C(C)(C)C)c(OC)c1.
What is the InChIKey of 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene?
The InChIKey is VDMHUDWNUIFIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-20(2,3)26(21,22)19(14-10-8-7-9-11-14)18-16(24-5)12-15(23-4)13-17(18)25-6/h7-13,19H,1-6H3.
What are the key properties of 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene?
2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene has a molecular weight of 378.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 154721041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).