(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid

C10H14O7S — CID 159183845

IUPAC(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
SMILESCCC(=O)Oc1ccc(O)c(O)c1.CS(=O)(=O)O
InChIInChI=1S/C9H10O4.CH4O3S/c1-2-9(12)13-6-3-4-7(10)8(11)5-6;1-5(2,3)4/h3-5,10-11H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyKNFQYULOSPCPBH-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.92
Rot. Bonds2

About (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid

(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid (PubChem CID 159183845) has the molecular formula C10H14O7S and a molecular weight of 278.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
PubChem CID159183845
Molecular FormulaC10H14O7S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Name(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
SMILESCCC(=O)Oc1ccc(O)c(O)c1.CS(=O)(=O)O
InChIInChI=1S/C9H10O4.CH4O3S/c1-2-9(12)13-6-3-4-7(10)8(11)5-6;1-5(2,3)4/h3-5,10-11H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyKNFQYULOSPCPBH-UHFFFAOYSA-N
XLogP0.92
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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[3-(methanesulfonamido)phenyl] propanoate
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(4-fluoro-3-methylphenyl) propanoate
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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid?
The IUPAC name of (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid (CID 159183845) is (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid.
What is the SMILES notation for (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid?
The canonical SMILES for (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid is CCC(=O)Oc1ccc(O)c(O)c1.CS(=O)(=O)O.
What is the InChIKey of (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid?
The InChIKey is KNFQYULOSPCPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.CH4O3S/c1-2-9(12)13-6-3-4-7(10)8(11)5-6;1-5(2,3)4/h3-5,10-11H,2H2,1H3;1H3,(H,2,3,4).
What are the key properties of (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid?
(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid has a molecular weight of 278.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl) propanoate;methanesulfonic acid is sourced from PubChem (CID 159183845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).