naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate

C24H17NO4S — CID 4574380

IUPACnaphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(OCc1cccc2ccccc12)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H17NO4S/c26-24(29-16-19-9-6-8-17-7-4-5-12-21(17)19)18-13-14-23(22(15-18)25(27)28)30-20-10-2-1-3-11-20/h1-15H,16H2
InChIKeyBNNLUJSISVHPHT-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.26
Rot. Bonds6

About naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate

naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate (PubChem CID 4574380) has the molecular formula C24H17NO4S and a molecular weight of 415.47 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
PubChem CID4574380
Molecular FormulaC24H17NO4S
Molecular Weight415.47 g/mol
Exact Mass415.09
IUPAC Namenaphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(OCc1cccc2ccccc12)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H17NO4S/c26-24(29-16-19-9-6-8-17-7-4-5-12-21(17)19)18-13-14-23(22(15-18)25(27)28)30-20-10-2-1-3-11-20/h1-15H,16H2
InChIKeyBNNLUJSISVHPHT-UHFFFAOYSA-N
XLogP6.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619020
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619101
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4832617
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4672573
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2472627
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate?
The IUPAC name of naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate (CID 4574380) is naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate.
What is the SMILES notation for naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate?
The canonical SMILES for naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate is O=C(OCc1cccc2ccccc12)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate?
The InChIKey is BNNLUJSISVHPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4S/c26-24(29-16-19-9-6-8-17-7-4-5-12-21(17)19)18-13-14-23(22(15-18)25(27)28)30-20-10-2-1-3-11-20/h1-15H,16H2.
What are the key properties of naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate?
naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate has a molecular weight of 415.47 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate is sourced from PubChem (CID 4574380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).