methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate

C17H15N5O7S — CID 55988289

IUPACmethyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H15N5O7S/c1-28-17(23)11-3-8-14(22(24)25)15(9-11)29-10-16-18-19-20-21(16)12-4-6-13(7-5-12)30(2,26)27/h3-9H,10H2,1-2H3
InChIKeyMDEAKZXGOXKTLF-UHFFFAOYSA-N
MW433.40 g/mol
LogP1.34
Rot. Bonds7

About methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate

methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate (PubChem CID 55988289) has the molecular formula C17H15N5O7S and a molecular weight of 433.40 g/mol. Its IUPAC name is methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate
PubChem CID55988289
Molecular FormulaC17H15N5O7S
Molecular Weight433.40 g/mol
Exact Mass433.07
IUPAC Namemethyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H15N5O7S/c1-28-17(23)11-3-8-14(22(24)25)15(9-11)29-10-16-18-19-20-21(16)12-4-6-13(7-5-12)30(2,26)27/h3-9H,10H2,1-2H3
InChIKeyMDEAKZXGOXKTLF-UHFFFAOYSA-N
XLogP1.34
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 51.34
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-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate?
The IUPAC name of methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate (CID 55988289) is methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate?
The InChIKey is MDEAKZXGOXKTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O7S/c1-28-17(23)11-3-8-14(22(24)25)15(9-11)29-10-16-18-19-20-21(16)12-4-6-13(7-5-12)30(2,26)27/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate?
methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate has a molecular weight of 433.40 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate is sourced from PubChem (CID 55988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).