2-methylpropylsulfonylbenzene

C10H14O2S — CID 11769477

IUPAC2-methylpropylsulfonylbenzene
SMILESCC(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyLVPWBAWEMJJROF-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.12
Rot. Bonds3

About 2-methylpropylsulfonylbenzene

2-methylpropylsulfonylbenzene (PubChem CID 11769477) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methylpropylsulfonylbenzene.

Molecular Properties

Compound Name2-methylpropylsulfonylbenzene
PubChem CID11769477
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-methylpropylsulfonylbenzene
SMILESCC(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyLVPWBAWEMJJROF-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropylsulfonylbenzene?
The IUPAC name of 2-methylpropylsulfonylbenzene (CID 11769477) is 2-methylpropylsulfonylbenzene.
What is the SMILES notation for 2-methylpropylsulfonylbenzene?
The canonical SMILES for 2-methylpropylsulfonylbenzene is CC(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-methylpropylsulfonylbenzene?
The InChIKey is LVPWBAWEMJJROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-methylpropylsulfonylbenzene?
2-methylpropylsulfonylbenzene has a molecular weight of 198.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropylsulfonylbenzene is sourced from PubChem (CID 11769477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).