4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid

C16H14N4O5S — CID 1266779

IUPAC4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
SMILESCOc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H14N4O5S/c1-25-14-8-6-13(7-9-14)20-16(17-18-19-20)26(23,24)10-11-2-4-12(5-3-11)15(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyHVJZVJUGHTZBRR-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.34
Rot. Bonds6

About 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid

4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid (PubChem CID 1266779) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
PubChem CID1266779
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
SMILESCOc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H14N4O5S/c1-25-14-8-6-13(7-9-14)20-16(17-18-19-20)26(23,24)10-11-2-4-12(5-3-11)15(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyHVJZVJUGHTZBRR-UHFFFAOYSA-N
XLogP1.34
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
1-(3-Methoxy-phenyl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 651816
Methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate
CID 661404
1-[4-Ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 2415521
1-[3-[[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4882191
1-(4-Ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 4882062
2-[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one
CID 4821650
4-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
CID 4880813
4-(2-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)thio)propanamido)benzoic acid
CID 16451629
1-(2-Methoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfonylethanone
CID 50992478

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid (CID 1266779) is 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid is COc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
The InChIKey is HVJZVJUGHTZBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-25-14-8-6-13(7-9-14)20-16(17-18-19-20)26(23,24)10-11-2-4-12(5-3-11)15(21)22/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid has a molecular weight of 374.38 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 1266779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).