O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate

C19H19NO4S — CID 54305346

IUPACO-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate
SMILESO=C(CCCCCC(=S)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19NO4S/c21-18(15-7-3-1-4-8-15)9-5-2-6-10-19(25)24-17-13-11-16(12-14-17)20(22)23/h1,3-4,7-8,11-14H,2,5-6,9-10H2
InChIKeySHCGSFWVPGHMGT-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.13
Rot. Bonds9

About O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate

O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate (PubChem CID 54305346) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate.

Molecular Properties

Compound NameO-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate
PubChem CID54305346
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC NameO-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate
SMILESO=C(CCCCCC(=S)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19NO4S/c21-18(15-7-3-1-4-8-15)9-5-2-6-10-19(25)24-17-13-11-16(12-14-17)20(22)23/h1,3-4,7-8,11-14H,2,5-6,9-10H2
InChIKeySHCGSFWVPGHMGT-UHFFFAOYSA-N
XLogP5.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,15-diphenylpentadecane-1,15-dione
CID 159981687
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one
CID 10547767
O-ethyl 5-oxo-5-phenylpentanethioate
CID 142771303

Frequently Asked Questions

What is the IUPAC name of O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate?
The IUPAC name of O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate (CID 54305346) is O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate.
What is the SMILES notation for O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate?
The canonical SMILES for O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate is O=C(CCCCCC(=S)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate?
The InChIKey is SHCGSFWVPGHMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c21-18(15-7-3-1-4-8-15)9-5-2-6-10-19(25)24-17-13-11-16(12-14-17)20(22)23/h1,3-4,7-8,11-14H,2,5-6,9-10H2.
What are the key properties of O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate?
O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate has a molecular weight of 357.43 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-nitrophenyl) 7-oxo-7-phenylheptanethioate is sourced from PubChem (CID 54305346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).