1-benzylsulfonyl-2-ethoxybenzene

C15H16O3S — CID 134859748

IUPAC1-benzylsulfonyl-2-ethoxybenzene
SMILESCCOc1ccccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H16O3S/c1-2-18-14-10-6-7-11-15(14)19(16,17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyMTRIHEFXECXMLM-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.06
Rot. Bonds5

About 1-benzylsulfonyl-2-ethoxybenzene

1-benzylsulfonyl-2-ethoxybenzene (PubChem CID 134859748) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-ethoxybenzene.

Molecular Properties

Compound Name1-benzylsulfonyl-2-ethoxybenzene
PubChem CID134859748
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name1-benzylsulfonyl-2-ethoxybenzene
SMILESCCOc1ccccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H16O3S/c1-2-18-14-10-6-7-11-15(14)19(16,17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyMTRIHEFXECXMLM-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-ethoxybenzene?
The IUPAC name of 1-benzylsulfonyl-2-ethoxybenzene (CID 134859748) is 1-benzylsulfonyl-2-ethoxybenzene.
What is the SMILES notation for 1-benzylsulfonyl-2-ethoxybenzene?
The canonical SMILES for 1-benzylsulfonyl-2-ethoxybenzene is CCOc1ccccc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-2-ethoxybenzene?
The InChIKey is MTRIHEFXECXMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-2-18-14-10-6-7-11-15(14)19(16,17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 1-benzylsulfonyl-2-ethoxybenzene?
1-benzylsulfonyl-2-ethoxybenzene has a molecular weight of 276.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-ethoxybenzene is sourced from PubChem (CID 134859748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).