(114C)methylsulfonylbenzene

C7H8O2S — CID 15557274

IUPAC(114C)methylsulfonylbenzene
SMILES[14CH3]S(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3/i1+2
InChIKeyJCDWETOKTFWTHA-NJFSPNSNSA-N
MW158.20 g/mol
LogP1.09
Rot. Bonds1

About (114C)methylsulfonylbenzene

(114C)methylsulfonylbenzene (PubChem CID 15557274) has the molecular formula C7H8O2S and a molecular weight of 158.20 g/mol. Its IUPAC name is (114C)methylsulfonylbenzene.

Molecular Properties

Compound Name(114C)methylsulfonylbenzene
PubChem CID15557274
Molecular FormulaC7H8O2S
Molecular Weight158.20 g/mol
Exact Mass158.03
IUPAC Name(114C)methylsulfonylbenzene
SMILES[14CH3]S(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3/i1+2
InChIKeyJCDWETOKTFWTHA-NJFSPNSNSA-N
XLogP1.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (114C)methylsulfonylbenzene?
The IUPAC name of (114C)methylsulfonylbenzene (CID 15557274) is (114C)methylsulfonylbenzene.
What is the SMILES notation for (114C)methylsulfonylbenzene?
The canonical SMILES for (114C)methylsulfonylbenzene is [14CH3]S(=O)(=O)c1ccccc1.
What is the InChIKey of (114C)methylsulfonylbenzene?
The InChIKey is JCDWETOKTFWTHA-NJFSPNSNSA-N. The full InChI is InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3/i1+2.
What are the key properties of (114C)methylsulfonylbenzene?
(114C)methylsulfonylbenzene has a molecular weight of 158.20 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (114C)methylsulfonylbenzene is sourced from PubChem (CID 15557274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).