2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene

C16H26O2S — CID 640904

IUPAC2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(S(C)(=O)=O)c(C(C)C)c1
InChIInChI=1S/C16H26O2S/c1-10(2)13-8-14(11(3)4)16(19(7,17)18)15(9-13)12(5)6/h8-12H,1-7H3
InChIKeyFVXSGPOTUQFLOB-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.46
Rot. Bonds4

About 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene

2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene (PubChem CID 640904) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene
PubChem CID640904
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(S(C)(=O)=O)c(C(C)C)c1
InChIInChI=1S/C16H26O2S/c1-10(2)13-8-14(11(3)4)16(19(7,17)18)15(9-13)12(5)6/h8-12H,1-7H3
InChIKeyFVXSGPOTUQFLOB-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene (CID 640904) is 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(S(C)(=O)=O)c(C(C)C)c1.
What is the InChIKey of 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is FVXSGPOTUQFLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S/c1-10(2)13-8-14(11(3)4)16(19(7,17)18)15(9-13)12(5)6/h8-12H,1-7H3.
What are the key properties of 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene?
2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 282.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 640904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).