(2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid

C12H13N3O7S — CID 87510477

IUPAC(2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1CN2C(=O)CN(C(=O)O)c3ccc(=O)n1c32
InChIInChI=1S/C12H13N3O7S/c1-23(20,21)22-6-7-4-14-10(17)5-13(12(18)19)8-2-3-9(16)15(7)11(8)14/h2-3,7H,4-6H2,1H3,(H,18,19)/t7-/m0/s1
InChIKeyQRKYXECVIFRAGW-ZETCQYMHSA-N
MW343.32 g/mol
LogP-0.79
Rot. Bonds3

About (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid

(2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid (PubChem CID 87510477) has the molecular formula C12H13N3O7S and a molecular weight of 343.32 g/mol. Its IUPAC name is (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid
PubChem CID87510477
Molecular FormulaC12H13N3O7S
Molecular Weight343.32 g/mol
Exact Mass343.05
IUPAC Name(2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1CN2C(=O)CN(C(=O)O)c3ccc(=O)n1c32
InChIInChI=1S/C12H13N3O7S/c1-23(20,21)22-6-7-4-14-10(17)5-13(12(18)19)8-2-3-9(16)15(7)11(8)14/h2-3,7H,4-6H2,1H3,(H,18,19)/t7-/m0/s1
InChIKeyQRKYXECVIFRAGW-ZETCQYMHSA-N
XLogP-0.79
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid?
The IUPAC name of (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid (CID 87510477) is (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid.
What is the SMILES notation for (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid?
The canonical SMILES for (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid is CS(=O)(=O)OC[C@@H]1CN2C(=O)CN(C(=O)O)c3ccc(=O)n1c32.
What is the InChIKey of (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid?
The InChIKey is QRKYXECVIFRAGW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O7S/c1-23(20,21)22-6-7-4-14-10(17)5-13(12(18)19)8-2-3-9(16)15(7)11(8)14/h2-3,7H,4-6H2,1H3,(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid?
(2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid has a molecular weight of 343.32 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylsulfonyloxymethyl)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene-7-carboxylic acid is sourced from PubChem (CID 87510477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).