1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid

C12H13N3O4S — CID 63922366

IUPAC1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O4S/c16-12(17)8-3-4-11-10(6-8)13-14-15(11)9-2-1-5-20(18,19)7-9/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKeyJSOAHXWIYOAABK-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.88
Rot. Bonds2

About 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid

1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid (PubChem CID 63922366) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid
PubChem CID63922366
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O4S/c16-12(17)8-3-4-11-10(6-8)13-14-15(11)9-2-1-5-20(18,19)7-9/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKeyJSOAHXWIYOAABK-UHFFFAOYSA-N
XLogP0.88
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10465474
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CID 82784612
1-cyclohexylbenzotriazole-5-carboxamide
CID 53015649
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
1-cyclohexylbenzotriazole-5-carboxylate
CID 7013530
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3-(oxan-3-yl)benzotriazole-5-carboxylic acid
CID 82784419
1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25070317
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 51887690
1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid
CID 113382464

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid (CID 63922366) is 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2C1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid?
The InChIKey is JSOAHXWIYOAABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-12(17)8-3-4-11-10(6-8)13-14-15(11)9-2-1-5-20(18,19)7-9/h3-4,6,9H,1-2,5,7H2,(H,16,17).
What are the key properties of 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid?
1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 63922366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).