methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate

C15H10N6O6S — CID 94844140

IUPACmethyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C15H10N6O6S/c1-27-14(22)11-7-10(20(23)24)8-12(21(25)26)13(11)28-15-16-17-18-19(15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyOHFUNEJRHYGJCV-UHFFFAOYSA-N
MW402.35 g/mol
LogP2.42
Rot. Bonds6

About methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate

methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate (PubChem CID 94844140) has the molecular formula C15H10N6O6S and a molecular weight of 402.35 g/mol. Its IUPAC name is methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate
PubChem CID94844140
Molecular FormulaC15H10N6O6S
Molecular Weight402.35 g/mol
Exact Mass402.04
IUPAC Namemethyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C15H10N6O6S/c1-27-14(22)11-7-10(20(23)24)8-12(21(25)26)13(11)28-15-16-17-18-19(15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyOHFUNEJRHYGJCV-UHFFFAOYSA-N
XLogP2.42
TPSA156.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate?
The IUPAC name of methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate (CID 94844140) is methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate?
The canonical SMILES for methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1nnnn1-c1ccccc1.
What is the InChIKey of methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate?
The InChIKey is OHFUNEJRHYGJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O6S/c1-27-14(22)11-7-10(20(23)24)8-12(21(25)26)13(11)28-15-16-17-18-19(15)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate?
methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate has a molecular weight of 402.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate is sourced from PubChem (CID 94844140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).