1-methoxy-1-oxohept-2-ene-2-sulfonic acid

C8H14O5S — CID 57072125

IUPAC1-methoxy-1-oxohept-2-ene-2-sulfonic acid
SMILESCCCCC=C(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-3-4-5-6-7(8(9)13-2)14(10,11)12/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyMWQMVJLQJITGJB-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.12
Rot. Bonds5

About 1-methoxy-1-oxohept-2-ene-2-sulfonic acid

1-methoxy-1-oxohept-2-ene-2-sulfonic acid (PubChem CID 57072125) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-methoxy-1-oxohept-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-methoxy-1-oxohept-2-ene-2-sulfonic acid
PubChem CID57072125
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name1-methoxy-1-oxohept-2-ene-2-sulfonic acid
SMILESCCCCC=C(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-3-4-5-6-7(8(9)13-2)14(10,11)12/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyMWQMVJLQJITGJB-UHFFFAOYSA-N
XLogP1.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxohept-2-ene-2-sulfonic acid?
The IUPAC name of 1-methoxy-1-oxohept-2-ene-2-sulfonic acid (CID 57072125) is 1-methoxy-1-oxohept-2-ene-2-sulfonic acid.
What is the SMILES notation for 1-methoxy-1-oxohept-2-ene-2-sulfonic acid?
The canonical SMILES for 1-methoxy-1-oxohept-2-ene-2-sulfonic acid is CCCCC=C(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 1-methoxy-1-oxohept-2-ene-2-sulfonic acid?
The InChIKey is MWQMVJLQJITGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-3-4-5-6-7(8(9)13-2)14(10,11)12/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 1-methoxy-1-oxohept-2-ene-2-sulfonic acid?
1-methoxy-1-oxohept-2-ene-2-sulfonic acid has a molecular weight of 222.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxohept-2-ene-2-sulfonic acid is sourced from PubChem (CID 57072125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).