ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate

C15H12F5NO4S — CID 72707482

IUPACethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F5NO4S/c1-2-25-15(22)11-5-3-10(4-6-11)13-8-7-12(9-14(13)21(23)24)26(16,17,18,19)20/h3-9H,2H2,1H3
InChIKeyZGOWTPCNICBXSM-UHFFFAOYSA-N
MW397.32 g/mol
LogP6.10
Rot. Bonds5

About ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate

ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate (PubChem CID 72707482) has the molecular formula C15H12F5NO4S and a molecular weight of 397.32 g/mol. Its IUPAC name is ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate
PubChem CID72707482
Molecular FormulaC15H12F5NO4S
Molecular Weight397.32 g/mol
Exact Mass397.04
IUPAC Nameethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F5NO4S/c1-2-25-15(22)11-5-3-10(4-6-11)13-8-7-12(9-14(13)21(23)24)26(16,17,18,19)20/h3-9H,2H2,1H3
InChIKeyZGOWTPCNICBXSM-UHFFFAOYSA-N
XLogP6.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 53227859
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate?
The IUPAC name of ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate (CID 72707482) is ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate?
The InChIKey is ZGOWTPCNICBXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO4S/c1-2-25-15(22)11-5-3-10(4-6-11)13-8-7-12(9-14(13)21(23)24)26(16,17,18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate?
ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate has a molecular weight of 397.32 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate is sourced from PubChem (CID 72707482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).