1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid

C13H16O7S — CID 151237317

IUPAC1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
SMILESCCCOC(=O)C(CC(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H16O7S/c1-2-8-19-13(15)11(21(16,17)18)9-12(14)20-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17,18)
InChIKeyNPOBOLJJQYLRCP-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.19
Rot. Bonds7

About 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid

1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid (PubChem CID 151237317) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
PubChem CID151237317
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
SMILESCCCOC(=O)C(CC(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H16O7S/c1-2-8-19-13(15)11(21(16,17)18)9-12(14)20-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17,18)
InChIKeyNPOBOLJJQYLRCP-UHFFFAOYSA-N
XLogP1.19
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid
CID 154000492
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729
1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid
CID 150870435
CID 172729271
CID 172729271
benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
CID 175096077
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
dipropyl 2-phenoxybutanedioate
CID 139989420
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
1,4-bis(2-butylphenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122611603
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 3-hydroxybutanoate
CID 15128113

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid?
The IUPAC name of 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid (CID 151237317) is 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid is CCCOC(=O)C(CC(=O)Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid?
The InChIKey is NPOBOLJJQYLRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-2-8-19-13(15)11(21(16,17)18)9-12(14)20-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17,18).
What are the key properties of 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid?
1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid has a molecular weight of 316.33 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid is sourced from PubChem (CID 151237317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).