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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid
CID 139364228
4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]benzoic acid
CID 139351628
4-[(2R)-3-(5-ethyltetrazol-2-yl)-2-hydroxypropoxy]benzoic acid
CID 156622018
4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
CID 54309665
4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid
CID 70399630
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095

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).