2-methylsulfonyl-6-(oxetan-3-yloxy)aniline

C10H13NO4S — CID 102605517

IUPAC2-methylsulfonyl-6-(oxetan-3-yloxy)aniline
SMILESCS(=O)(=O)c1cccc(OC2COC2)c1N
InChIInChI=1S/C10H13NO4S/c1-16(12,13)9-4-2-3-8(10(9)11)15-7-5-14-6-7/h2-4,7H,5-6,11H2,1H3
InChIKeySBJOAHBDXANZSF-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.45
Rot. Bonds3

About 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline

2-methylsulfonyl-6-(oxetan-3-yloxy)aniline (PubChem CID 102605517) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-6-(oxetan-3-yloxy)aniline
PubChem CID102605517
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-methylsulfonyl-6-(oxetan-3-yloxy)aniline
SMILESCS(=O)(=O)c1cccc(OC2COC2)c1N
InChIInChI=1S/C10H13NO4S/c1-16(12,13)9-4-2-3-8(10(9)11)15-7-5-14-6-7/h2-4,7H,5-6,11H2,1H3
InChIKeySBJOAHBDXANZSF-UHFFFAOYSA-N
XLogP0.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?
The IUPAC name of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline (CID 102605517) is 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline.
What is the SMILES notation for 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?
The canonical SMILES for 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline is CS(=O)(=O)c1cccc(OC2COC2)c1N.
What is the InChIKey of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?
The InChIKey is SBJOAHBDXANZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(12,13)9-4-2-3-8(10(9)11)15-7-5-14-6-7/h2-4,7H,5-6,11H2,1H3.
What are the key properties of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?
2-methylsulfonyl-6-(oxetan-3-yloxy)aniline has a molecular weight of 243.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline is sourced from PubChem (CID 102605517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).