4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid

C14H20O5S — CID 100942737

IUPAC4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid
SMILESCOC(=O)CCCCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-11(5-3-4-6-14(15)19-2)12-7-9-13(10-8-12)20(16,17)18/h7-11H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyCIFMNDHJUHXSFT-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.77
Rot. Bonds7

About 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid

4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid (PubChem CID 100942737) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid
PubChem CID100942737
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid
SMILESCOC(=O)CCCCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-11(5-3-4-6-14(15)19-2)12-7-9-13(10-8-12)20(16,17)18/h7-11H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyCIFMNDHJUHXSFT-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid (CID 100942737) is 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid is COC(=O)CCCCC(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid?
The InChIKey is CIFMNDHJUHXSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-11(5-3-4-6-14(15)19-2)12-7-9-13(10-8-12)20(16,17)18/h7-11H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid?
4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid has a molecular weight of 300.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-7-oxoheptan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 100942737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).