2-tert-butylsulfonyl-1,3,5-trimethylbenzene

C13H20O2S — CID 4069856

IUPAC2-tert-butylsulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C13H20O2S/c1-9-7-10(2)12(11(3)8-9)16(14,15)13(4,5)6/h7-8H,1-6H3
InChIKeyCWCKYCWUAWQPGW-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.18
Rot. Bonds1

About 2-tert-butylsulfonyl-1,3,5-trimethylbenzene

2-tert-butylsulfonyl-1,3,5-trimethylbenzene (PubChem CID 4069856) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-tert-butylsulfonyl-1,3,5-trimethylbenzene
PubChem CID4069856
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-tert-butylsulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C13H20O2S/c1-9-7-10(2)12(11(3)8-9)16(14,15)13(4,5)6/h7-8H,1-6H3
InChIKeyCWCKYCWUAWQPGW-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-tert-butylsulfonyl-1,3,5-trimethylbenzene (CID 4069856) is 2-tert-butylsulfonyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-tert-butylsulfonyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-tert-butylsulfonyl-1,3,5-trimethylbenzene is Cc1cc(C)c(S(=O)(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 2-tert-butylsulfonyl-1,3,5-trimethylbenzene?
The InChIKey is CWCKYCWUAWQPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-9-7-10(2)12(11(3)8-9)16(14,15)13(4,5)6/h7-8H,1-6H3.
What are the key properties of 2-tert-butylsulfonyl-1,3,5-trimethylbenzene?
2-tert-butylsulfonyl-1,3,5-trimethylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 4069856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).