1-methoxy-3-propan-2-ylsulfonylpropane

C7H16O3S — CID 59159506

IUPAC1-methoxy-3-propan-2-ylsulfonylpropane
SMILESCOCCCS(=O)(=O)C(C)C
InChIInChI=1S/C7H16O3S/c1-7(2)11(8,9)6-4-5-10-3/h7H,4-6H2,1-3H3
InChIKeyKQPHEQUVFWZLMQ-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.85
Rot. Bonds5

About 1-methoxy-3-propan-2-ylsulfonylpropane

1-methoxy-3-propan-2-ylsulfonylpropane (PubChem CID 59159506) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-methoxy-3-propan-2-ylsulfonylpropane.

Molecular Properties

Compound Name1-methoxy-3-propan-2-ylsulfonylpropane
PubChem CID59159506
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name1-methoxy-3-propan-2-ylsulfonylpropane
SMILESCOCCCS(=O)(=O)C(C)C
InChIInChI=1S/C7H16O3S/c1-7(2)11(8,9)6-4-5-10-3/h7H,4-6H2,1-3H3
InChIKeyKQPHEQUVFWZLMQ-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.85
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-methoxy-3-propan-2-ylsulfonylpropane?
The IUPAC name of 1-methoxy-3-propan-2-ylsulfonylpropane (CID 59159506) is 1-methoxy-3-propan-2-ylsulfonylpropane.
What is the SMILES notation for 1-methoxy-3-propan-2-ylsulfonylpropane?
The canonical SMILES for 1-methoxy-3-propan-2-ylsulfonylpropane is COCCCS(=O)(=O)C(C)C.
What is the InChIKey of 1-methoxy-3-propan-2-ylsulfonylpropane?
The InChIKey is KQPHEQUVFWZLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-7(2)11(8,9)6-4-5-10-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-methoxy-3-propan-2-ylsulfonylpropane?
1-methoxy-3-propan-2-ylsulfonylpropane has a molecular weight of 180.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-propan-2-ylsulfonylpropane is sourced from PubChem (CID 59159506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).