6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid

C14H20O6S — CID 139989016

IUPAC6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
SMILESCOc1ccc(COC(=O)CCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C14H20O6S/c1-19-13-8-6-12(7-9-13)11-20-14(15)5-3-2-4-10-21(16,17)18/h6-9H,2-5,10-11H2,1H3,(H,16,17,18)
InChIKeyUCSACRIYGLCRIA-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.19
Rot. Bonds9

About 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid

6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid (PubChem CID 139989016) has the molecular formula C14H20O6S and a molecular weight of 316.37 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
PubChem CID139989016
Molecular FormulaC14H20O6S
Molecular Weight316.37 g/mol
Exact Mass316.10
IUPAC Name6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
SMILESCOc1ccc(COC(=O)CCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C14H20O6S/c1-19-13-8-6-12(7-9-13)11-20-14(15)5-3-2-4-10-21(16,17)18/h6-9H,2-5,10-11H2,1H3,(H,16,17,18)
InChIKeyUCSACRIYGLCRIA-UHFFFAOYSA-N
XLogP2.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
bis(4-methoxyphenyl) octanedioate
CID 89115465
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
CID 88727030
(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 10709356
(4-propylphenyl)methyl decanoate
CID 23119708

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid?
The IUPAC name of 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid (CID 139989016) is 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid.
What is the SMILES notation for 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid?
The canonical SMILES for 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid is COc1ccc(COC(=O)CCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid?
The InChIKey is UCSACRIYGLCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-19-13-8-6-12(7-9-13)11-20-14(15)5-3-2-4-10-21(16,17)18/h6-9H,2-5,10-11H2,1H3,(H,16,17,18).
What are the key properties of 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid?
6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid has a molecular weight of 316.37 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid is sourced from PubChem (CID 139989016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).