4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate

C16H9FNO4S- — CID 8827883

IUPAC4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate
SMILESO=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)CSc2ccc(F)cc21
InChIInChI=1S/C16H10FNO4S/c17-11-2-4-15-12(7-11)16(20)10(8-23-15)5-9-1-3-14(19)13(6-9)18(21)22/h1-7,19H,8H2/p-1/b10-5+
InChIKeyPCOJLASZZOZUKG-BJMVGYQFSA-M
MW330.32 g/mol
LogP3.18
Rot. Bonds2

About 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate

4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate (PubChem CID 8827883) has the molecular formula C16H9FNO4S- and a molecular weight of 330.32 g/mol. Its IUPAC name is 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate
PubChem CID8827883
Molecular FormulaC16H9FNO4S-
Molecular Weight330.32 g/mol
Exact Mass330.02
IUPAC Name4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate
SMILESO=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)CSc2ccc(F)cc21
InChIInChI=1S/C16H10FNO4S/c17-11-2-4-15-12(7-11)16(20)10(8-23-15)5-9-1-3-14(19)13(6-9)18(21)22/h1-7,19H,8H2/p-1/b10-5+
InChIKeyPCOJLASZZOZUKG-BJMVGYQFSA-M
XLogP3.18
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate?
The IUPAC name of 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate (CID 8827883) is 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate?
The canonical SMILES for 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate is O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)CSc2ccc(F)cc21.
What is the InChIKey of 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate?
The InChIKey is PCOJLASZZOZUKG-BJMVGYQFSA-M. The full InChI is InChI=1S/C16H10FNO4S/c17-11-2-4-15-12(7-11)16(20)10(8-23-15)5-9-1-3-14(19)13(6-9)18(21)22/h1-7,19H,8H2/p-1/b10-5+.
What are the key properties of 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate?
4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate has a molecular weight of 330.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-fluoro-4-oxothiochromen-3-ylidene)methyl]-2-nitrophenolate is sourced from PubChem (CID 8827883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).