2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione

C14H13NO7S — CID 22648329

IUPAC2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,18H,2-4H2,1H3
InChIKeyPILIZHLSOWYJPQ-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.59
Rot. Bonds3

About 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione

2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione (PubChem CID 22648329) has the molecular formula C14H13NO7S and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione
PubChem CID22648329
Molecular FormulaC14H13NO7S
Molecular Weight339.33 g/mol
Exact Mass339.04
IUPAC Name2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,18H,2-4H2,1H3
InChIKeyPILIZHLSOWYJPQ-UHFFFAOYSA-N
XLogP1.59
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione (CID 22648329) is 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione?
The InChIKey is PILIZHLSOWYJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,18H,2-4H2,1H3.
What are the key properties of 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione?
2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione has a molecular weight of 339.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-methylsulfonyl-2-nitrophenyl)methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 22648329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).