[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate

C17H15NO5S2 — CID 7992826

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5S2/c1-22-15-10-12(17-24-8-9-25-17)4-7-14(15)23-16(19)11-2-5-13(6-3-11)18(20)21/h2-7,10,17H,8-9H2,1H3
InChIKeyOUFWORSHGQNULN-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.30
Rot. Bonds5

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 7992826) has the molecular formula C17H15NO5S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID7992826
Molecular FormulaC17H15NO5S2
Molecular Weight377.44 g/mol
Exact Mass377.04
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5S2/c1-22-15-10-12(17-24-8-9-25-17)4-7-14(15)23-16(19)11-2-5-13(6-3-11)18(20)21/h2-7,10,17H,8-9H2,1H3
InChIKeyOUFWORSHGQNULN-UHFFFAOYSA-N
XLogP4.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate
CID 22110365
methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
CID 7706301
[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127205
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 16562030
[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 2725533
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16561360
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 27889296
1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
CID 7706623

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate (CID 7992826) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C2SCCS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is OUFWORSHGQNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S2/c1-22-15-10-12(17-24-8-9-25-17)4-7-14(15)23-16(19)11-2-5-13(6-3-11)18(20)21/h2-7,10,17H,8-9H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 377.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 7992826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).