1-hexoxy-4-methylsulfonylbenzene

C13H20O3S — CID 122375144

IUPAC1-hexoxy-4-methylsulfonylbenzene
SMILESCCCCCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O3S/c1-3-4-5-6-11-16-12-7-9-13(10-8-12)17(2,14)15/h7-10H,3-6,11H2,1-2H3
InChIKeySUHJJLMCMWWHSA-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.05
Rot. Bonds7

About 1-hexoxy-4-methylsulfonylbenzene

1-hexoxy-4-methylsulfonylbenzene (PubChem CID 122375144) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-hexoxy-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-hexoxy-4-methylsulfonylbenzene
PubChem CID122375144
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-hexoxy-4-methylsulfonylbenzene
SMILESCCCCCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O3S/c1-3-4-5-6-11-16-12-7-9-13(10-8-12)17(2,14)15/h7-10H,3-6,11H2,1-2H3
InChIKeySUHJJLMCMWWHSA-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-methylsulfonylbenzene?
The IUPAC name of 1-hexoxy-4-methylsulfonylbenzene (CID 122375144) is 1-hexoxy-4-methylsulfonylbenzene.
What is the SMILES notation for 1-hexoxy-4-methylsulfonylbenzene?
The canonical SMILES for 1-hexoxy-4-methylsulfonylbenzene is CCCCCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-hexoxy-4-methylsulfonylbenzene?
The InChIKey is SUHJJLMCMWWHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-4-5-6-11-16-12-7-9-13(10-8-12)17(2,14)15/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 1-hexoxy-4-methylsulfonylbenzene?
1-hexoxy-4-methylsulfonylbenzene has a molecular weight of 256.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-methylsulfonylbenzene is sourced from PubChem (CID 122375144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).