1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid

C19H22O8S — CID 101232217

IUPAC1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
SMILESO=C(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)S(=O)(=O)O
InChIInChI=1S/C19H22O8S/c20-14(5-1-12-3-7-16(21)18(23)9-12)11-15(28(25,26)27)6-2-13-4-8-17(22)19(24)10-13/h3-4,7-10,15,21-24H,1-2,5-6,11H2,(H,25,26,27)
InChIKeyIMDXRLLSWYZMEN-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.29
Rot. Bonds9

About 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid

1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid (PubChem CID 101232217) has the molecular formula C19H22O8S and a molecular weight of 410.44 g/mol. Its IUPAC name is 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid.

Molecular Properties

Compound Name1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
PubChem CID101232217
Molecular FormulaC19H22O8S
Molecular Weight410.44 g/mol
Exact Mass410.10
IUPAC Name1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
SMILESO=C(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)S(=O)(=O)O
InChIInChI=1S/C19H22O8S/c20-14(5-1-12-3-7-16(21)18(23)9-12)11-15(28(25,26)27)6-2-13-4-8-17(22)19(24)10-13/h3-4,7-10,15,21-24H,1-2,5-6,11H2,(H,25,26,27)
InChIKeyIMDXRLLSWYZMEN-UHFFFAOYSA-N
XLogP2.29
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
CID 162849811
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 58249325
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid?
The IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid (CID 101232217) is 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid.
What is the SMILES notation for 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid?
The canonical SMILES for 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid is O=C(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)S(=O)(=O)O.
What is the InChIKey of 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid?
The InChIKey is IMDXRLLSWYZMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O8S/c20-14(5-1-12-3-7-16(21)18(23)9-12)11-15(28(25,26)27)6-2-13-4-8-17(22)19(24)10-13/h3-4,7-10,15,21-24H,1-2,5-6,11H2,(H,25,26,27).
What are the key properties of 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid?
1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid has a molecular weight of 410.44 g/mol, XLogP of 2.29, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid is sourced from PubChem (CID 101232217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).