7-methoxy-7-oxoheptane-1-sulfinic acid

C8H16O4S — CID 57101482

IUPAC7-methoxy-7-oxoheptane-1-sulfinic acid
SMILESCOC(=O)CCCCCCS(=O)O
InChIInChI=1S/C8H16O4S/c1-12-8(9)6-4-2-3-5-7-13(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyBRDIYHDQDARYQA-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.33
Rot. Bonds7

About 7-methoxy-7-oxoheptane-1-sulfinic acid

7-methoxy-7-oxoheptane-1-sulfinic acid (PubChem CID 57101482) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 7-methoxy-7-oxoheptane-1-sulfinic acid.

Molecular Properties

Compound Name7-methoxy-7-oxoheptane-1-sulfinic acid
PubChem CID57101482
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name7-methoxy-7-oxoheptane-1-sulfinic acid
SMILESCOC(=O)CCCCCCS(=O)O
InChIInChI=1S/C8H16O4S/c1-12-8(9)6-4-2-3-5-7-13(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyBRDIYHDQDARYQA-UHFFFAOYSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-7-oxoheptane-1-sulfinic acid?
The IUPAC name of 7-methoxy-7-oxoheptane-1-sulfinic acid (CID 57101482) is 7-methoxy-7-oxoheptane-1-sulfinic acid.
What is the SMILES notation for 7-methoxy-7-oxoheptane-1-sulfinic acid?
The canonical SMILES for 7-methoxy-7-oxoheptane-1-sulfinic acid is COC(=O)CCCCCCS(=O)O.
What is the InChIKey of 7-methoxy-7-oxoheptane-1-sulfinic acid?
The InChIKey is BRDIYHDQDARYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-12-8(9)6-4-2-3-5-7-13(10)11/h2-7H2,1H3,(H,10,11).
What are the key properties of 7-methoxy-7-oxoheptane-1-sulfinic acid?
7-methoxy-7-oxoheptane-1-sulfinic acid has a molecular weight of 208.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-7-oxoheptane-1-sulfinic acid is sourced from PubChem (CID 57101482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).