6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate

C14H18O8S — CID 173461336

IUPAC6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate
SMILESCOC1=CC(=O)C(=C(O)c2ccccc2)CC1=S(=O)=O.O.O.O
InChIInChI=1S/C14H12O5S.3H2O/c1-19-12-8-11(15)10(7-13(12)20(17)18)14(16)9-5-3-2-4-6-9;;;/h2-6,8,16H,7H2,1H3;3*1H2
InChIKeyUOAFDHRLGZCYSC-UHFFFAOYSA-N
MW346.36 g/mol
LogP-0.96
Rot. Bonds2

About 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate

6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate (PubChem CID 173461336) has the molecular formula C14H18O8S and a molecular weight of 346.36 g/mol. Its IUPAC name is 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate.

Molecular Properties

Compound Name6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate
PubChem CID173461336
Molecular FormulaC14H18O8S
Molecular Weight346.36 g/mol
Exact Mass346.07
IUPAC Name6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate
SMILESCOC1=CC(=O)C(=C(O)c2ccccc2)CC1=S(=O)=O.O.O.O
InChIInChI=1S/C14H12O5S.3H2O/c1-19-12-8-11(15)10(7-13(12)20(17)18)14(16)9-5-3-2-4-6-9;;;/h2-6,8,16H,7H2,1H3;3*1H2
InChIKeyUOAFDHRLGZCYSC-UHFFFAOYSA-N
XLogP-0.96
TPSA175.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate?
The IUPAC name of 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate (CID 173461336) is 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate.
What is the SMILES notation for 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate?
The canonical SMILES for 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate is COC1=CC(=O)C(=C(O)c2ccccc2)CC1=S(=O)=O.O.O.O.
What is the InChIKey of 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate?
The InChIKey is UOAFDHRLGZCYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S.3H2O/c1-19-12-8-11(15)10(7-13(12)20(17)18)14(16)9-5-3-2-4-6-9;;;/h2-6,8,16H,7H2,1H3;3*1H2.
What are the key properties of 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate?
6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate has a molecular weight of 346.36 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(phenyl)methylidene]-3-methoxy-4-sulfonylcyclohex-2-en-1-one;trihydrate is sourced from PubChem (CID 173461336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).