3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid

C20H12N4O3S — CID 118759246

IUPAC3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cccc3c2Oc2ccccc2S3)cc(-n2cnnn2)c1
InChIInChI=1S/C20H12N4O3S/c25-20(26)13-8-12(9-14(10-13)24-11-21-22-23-24)15-4-3-7-18-19(15)27-16-5-1-2-6-17(16)28-18/h1-11H,(H,25,26)
InChIKeyURMHAGDGJKNXAW-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.28
Rot. Bonds3

About 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid

3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid (PubChem CID 118759246) has the molecular formula C20H12N4O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid
PubChem CID118759246
Molecular FormulaC20H12N4O3S
Molecular Weight388.41 g/mol
Exact Mass388.06
IUPAC Name3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cccc3c2Oc2ccccc2S3)cc(-n2cnnn2)c1
InChIInChI=1S/C20H12N4O3S/c25-20(26)13-8-12(9-14(10-13)24-11-21-22-23-24)15-4-3-7-18-19(15)27-16-5-1-2-6-17(16)28-18/h1-11H,(H,25,26)
InChIKeyURMHAGDGJKNXAW-UHFFFAOYSA-N
XLogP4.28
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid (CID 118759246) is 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid is O=C(O)c1cc(-c2cccc3c2Oc2ccccc2S3)cc(-n2cnnn2)c1.
What is the InChIKey of 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid?
The InChIKey is URMHAGDGJKNXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3S/c25-20(26)13-8-12(9-14(10-13)24-11-21-22-23-24)15-4-3-7-18-19(15)27-16-5-1-2-6-17(16)28-18/h1-11H,(H,25,26).
What are the key properties of 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid?
3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid has a molecular weight of 388.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxathiin-4-yl-5-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 118759246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).