2-tert-butylsulfonyl-1-methoxy-3-methylbenzene

C12H18O3S — CID 10900810

IUPAC2-tert-butylsulfonyl-1-methoxy-3-methylbenzene
SMILESCOc1cccc(C)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H18O3S/c1-9-7-6-8-10(15-5)11(9)16(13,14)12(2,3)4/h6-8H,1-5H3
InChIKeyHLDMAWWPZZGMAU-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.58
Rot. Bonds2

About 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene

2-tert-butylsulfonyl-1-methoxy-3-methylbenzene (PubChem CID 10900810) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene.

Molecular Properties

Compound Name2-tert-butylsulfonyl-1-methoxy-3-methylbenzene
PubChem CID10900810
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2-tert-butylsulfonyl-1-methoxy-3-methylbenzene
SMILESCOc1cccc(C)c1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H18O3S/c1-9-7-6-8-10(15-5)11(9)16(13,14)12(2,3)4/h6-8H,1-5H3
InChIKeyHLDMAWWPZZGMAU-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene?
The IUPAC name of 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene (CID 10900810) is 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene.
What is the SMILES notation for 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene?
The canonical SMILES for 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene is COc1cccc(C)c1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene?
The InChIKey is HLDMAWWPZZGMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-9-7-6-8-10(15-5)11(9)16(13,14)12(2,3)4/h6-8H,1-5H3.
What are the key properties of 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene?
2-tert-butylsulfonyl-1-methoxy-3-methylbenzene has a molecular weight of 242.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-1-methoxy-3-methylbenzene is sourced from PubChem (CID 10900810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).