CID 11983060

C16H15F3InN2O8S3 — CID 11983060

IUPAC—
SMILESO=C(/C=C(\O)c1cccs1)C(F)(F)F.O=C1N[C@H](C(=O)O)CS1.O=C1N[C@H](C(=O)O)CS1.[In]
InChIInChI=1S/C8H5F3O2S.2C4H5NO3S.In/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;2*6-3(7)2-1-9-4(8)5-2;/h1-4,12H;2*2H,1H2,(H,5,8)(H,6,7);/b5-4-;;;/t;2*2-;/m.00./s1
InChIKeyBRVSSJXPFZRMIL-CJINQMESSA-N
MW631.32 g/mol
LogP2.19
Rot. Bonds4

About CID 11983060

CID 11983060 (PubChem CID 11983060) has the molecular formula C16H15F3InN2O8S3 and a molecular weight of 631.32 g/mol.

Molecular Properties

Compound NameCID 11983060
PubChem CID11983060
Molecular FormulaC16H15F3InN2O8S3
Molecular Weight631.32 g/mol
Exact Mass630.90
IUPAC Name—
SMILESO=C(/C=C(\O)c1cccs1)C(F)(F)F.O=C1N[C@H](C(=O)O)CS1.O=C1N[C@H](C(=O)O)CS1.[In]
InChIInChI=1S/C8H5F3O2S.2C4H5NO3S.In/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;2*6-3(7)2-1-9-4(8)5-2;/h1-4,12H;2*2H,1H2,(H,5,8)(H,6,7);/b5-4-;;;/t;2*2-;/m.00./s1
InChIKeyBRVSSJXPFZRMIL-CJINQMESSA-N
XLogP2.19
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.32
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
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CID 156677252
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CID 7124332
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
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Frequently Asked Questions

What is the IUPAC name of CID 11983060?
The IUPAC name of CID 11983060 (CID 11983060) is not available.
What is the SMILES notation for CID 11983060?
The canonical SMILES for CID 11983060 is O=C(/C=C(\O)c1cccs1)C(F)(F)F.O=C1N[C@H](C(=O)O)CS1.O=C1N[C@H](C(=O)O)CS1.[In].
What is the InChIKey of CID 11983060?
The InChIKey is BRVSSJXPFZRMIL-CJINQMESSA-N. The full InChI is InChI=1S/C8H5F3O2S.2C4H5NO3S.In/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;2*6-3(7)2-1-9-4(8)5-2;/h1-4,12H;2*2H,1H2,(H,5,8)(H,6,7);/b5-4-;;;/t;2*2-;/m.00./s1.
What are the key properties of CID 11983060?
CID 11983060 has a molecular weight of 631.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11983060 is sourced from PubChem (CID 11983060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).