4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid

C9H8N4O4S2 — CID 18731462

IUPAC4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
SMILESCS(=O)(=O)Sc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N4O4S2/c1-19(16,17)18-9-10-11-12-13(9)7-4-2-6(3-5-7)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyCVMMSSDDGCIMDN-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.41
Rot. Bonds4

About 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid

4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid (PubChem CID 18731462) has the molecular formula C9H8N4O4S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
PubChem CID18731462
Molecular FormulaC9H8N4O4S2
Molecular Weight300.32 g/mol
Exact Mass300.00
IUPAC Name4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
SMILESCS(=O)(=O)Sc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N4O4S2/c1-19(16,17)18-9-10-11-12-13(9)7-4-2-6(3-5-7)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyCVMMSSDDGCIMDN-UHFFFAOYSA-N
XLogP0.41
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070462
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
CID 18709362
4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 4623739
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
4-[5-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708840
4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146608678
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163516920
4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
CID 146155475

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid (CID 18731462) is 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid is CS(=O)(=O)Sc1nnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid?
The InChIKey is CVMMSSDDGCIMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S2/c1-19(16,17)18-9-10-11-12-13(9)7-4-2-6(3-5-7)8(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid?
4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid has a molecular weight of 300.32 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 18731462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).