3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid

C7H10O8S — CID 131836363

IUPAC3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)C(OS(=O)(=O)O)C1
InChIInChI=1S/C7H10O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h1,4-6,8-9H,2H2,(H,10,11)(H,12,13,14)
InChIKeyXXVMMNIWHJCWRV-UHFFFAOYSA-N
MW254.22 g/mol
LogP-1.69
Rot. Bonds3

About 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid

3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid (PubChem CID 131836363) has the molecular formula C7H10O8S and a molecular weight of 254.22 g/mol. Its IUPAC name is 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
PubChem CID131836363
Molecular FormulaC7H10O8S
Molecular Weight254.22 g/mol
Exact Mass254.01
IUPAC Name3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)C(OS(=O)(=O)O)C1
InChIInChI=1S/C7H10O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h1,4-6,8-9H,2H2,(H,10,11)(H,12,13,14)
InChIKeyXXVMMNIWHJCWRV-UHFFFAOYSA-N
XLogP-1.69
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid
CID 127050296
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
CID 15730597
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
(5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
CID 5315602
2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 173189195
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
CID 70020199
4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
CID 1095
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid (CID 131836363) is 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid is O=C(O)C1=CC(O)C(O)C(OS(=O)(=O)O)C1.
What is the InChIKey of 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid?
The InChIKey is XXVMMNIWHJCWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h1,4-6,8-9H,2H2,(H,10,11)(H,12,13,14).
What are the key properties of 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid?
3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid has a molecular weight of 254.22 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 131836363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).