(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate

C20H15NO5S — CID 7961821

IUPAC(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO5S/c1-27-19-12-7-14(13-18(19)21(23)24)20(22)26-17-10-8-16(9-11-17)25-15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyUQFHVRCSXHUMAN-UHFFFAOYSA-N
MW381.41 g/mol
LogP5.33
Rot. Bonds6

About (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate

(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7961821) has the molecular formula C20H15NO5S and a molecular weight of 381.41 g/mol. Its IUPAC name is (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7961821
Molecular FormulaC20H15NO5S
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Name(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO5S/c1-27-19-12-7-14(13-18(19)21(23)24)20(22)26-17-10-8-16(9-11-17)25-15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyUQFHVRCSXHUMAN-UHFFFAOYSA-N
XLogP5.33
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678426
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361712
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate (CID 7961821) is (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is UQFHVRCSXHUMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5S/c1-27-19-12-7-14(13-18(19)21(23)24)20(22)26-17-10-8-16(9-11-17)25-15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate?
(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 381.41 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7961821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).