benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C13H17N3O4S — CID 174771380

IUPACbenzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESCOC[C@H]1NCc2[nH]ncc21.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C7H11N3O.C6H6O3S/c1-11-4-7-5-2-9-10-6(5)3-8-7;7-10(8,9)6-4-2-1-3-5-6/h2,7-8H,3-4H2,1H3,(H,9,10);1-5H,(H,7,8,9)/t7-;/m1./s1
InChIKeyJVCQZHRAGOUISR-OGFXRTJISA-N
MW311.36 g/mol
LogP1.13
Rot. Bonds3

About benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 174771380) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Namebenzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID174771380
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namebenzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESCOC[C@H]1NCc2[nH]ncc21.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C7H11N3O.C6H6O3S/c1-11-4-7-5-2-9-10-6(5)3-8-7;7-10(8,9)6-4-2-1-3-5-6/h2,7-8H,3-4H2,1H3,(H,9,10);1-5H,(H,7,8,9)/t7-;/m1./s1
InChIKeyJVCQZHRAGOUISR-OGFXRTJISA-N
XLogP1.13
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 174771380) is benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is COC[C@H]1NCc2[nH]ncc21.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is JVCQZHRAGOUISR-OGFXRTJISA-N. The full InChI is InChI=1S/C7H11N3O.C6H6O3S/c1-11-4-7-5-2-9-10-6(5)3-8-7;7-10(8,9)6-4-2-1-3-5-6/h2,7-8H,3-4H2,1H3,(H,9,10);1-5H,(H,7,8,9)/t7-;/m1./s1.
What are the key properties of benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 311.36 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;(4S)-4-(methoxymethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 174771380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).