3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid

C9H10O7S — CID 91278981

IUPAC3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(=O)C(OS(=O)(=O)O)C1
InChIInChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-4,6,8H,5H2,(H,11,12)(H,13,14,15)
InChIKeyOLSZOXBICWOEMR-UHFFFAOYSA-N
MW262.24 g/mol
LogP-0.04
Rot. Bonds4

About 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid

3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid (PubChem CID 91278981) has the molecular formula C9H10O7S and a molecular weight of 262.24 g/mol. Its IUPAC name is 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid
PubChem CID91278981
Molecular FormulaC9H10O7S
Molecular Weight262.24 g/mol
Exact Mass262.01
IUPAC Name3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(=O)C(OS(=O)(=O)O)C1
InChIInChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-4,6,8H,5H2,(H,11,12)(H,13,14,15)
InChIKeyOLSZOXBICWOEMR-UHFFFAOYSA-N
XLogP-0.04
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 53980891
CID 53980891
3-(4-Hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 53858043
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 156963542

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid (CID 91278981) is 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid is O=C(O)C=CC1C=CC(=O)C(OS(=O)(=O)O)C1.
What is the InChIKey of 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid?
The InChIKey is OLSZOXBICWOEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-4,6,8H,5H2,(H,11,12)(H,13,14,15).
What are the key properties of 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid?
3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid has a molecular weight of 262.24 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5-sulfooxycyclohex-2-en-1-yl)prop-2-enoic acid is sourced from PubChem (CID 91278981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).