4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid

C12H14N4O6S — CID 139347580

IUPAC4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid
SMILESCS(=O)(=O)O[C@H](COc1ccc(C(=O)O)cc1)Cn1ncnn1
InChIInChI=1S/C12H14N4O6S/c1-23(19,20)22-11(6-16-14-8-13-15-16)7-21-10-4-2-9(3-5-10)12(17)18/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyILKGJUWDDDSVKD-NSHDSACASA-N
MW342.33 g/mol
LogP-0.20
Rot. Bonds8

About 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid

4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid (PubChem CID 139347580) has the molecular formula C12H14N4O6S and a molecular weight of 342.33 g/mol. Its IUPAC name is 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid
PubChem CID139347580
Molecular FormulaC12H14N4O6S
Molecular Weight342.33 g/mol
Exact Mass342.06
IUPAC Name4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid
SMILESCS(=O)(=O)O[C@H](COc1ccc(C(=O)O)cc1)Cn1ncnn1
InChIInChI=1S/C12H14N4O6S/c1-23(19,20)22-11(6-16-14-8-13-15-16)7-21-10-4-2-9(3-5-10)12(17)18/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyILKGJUWDDDSVKD-NSHDSACASA-N
XLogP-0.20
TPSA133.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid?
The IUPAC name of 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid (CID 139347580) is 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid is CS(=O)(=O)O[C@H](COc1ccc(C(=O)O)cc1)Cn1ncnn1.
What is the InChIKey of 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid?
The InChIKey is ILKGJUWDDDSVKD-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N4O6S/c1-23(19,20)22-11(6-16-14-8-13-15-16)7-21-10-4-2-9(3-5-10)12(17)18/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid?
4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid has a molecular weight of 342.33 g/mol, XLogP of -0.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylsulfonyloxy-3-(tetrazol-2-yl)propoxy]benzoic acid is sourced from PubChem (CID 139347580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).