4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid

C13H11NO4S2 — CID 137370062

IUPAC4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
SMILESO=C(NS(=O)(=O)O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H11NO4S2/c15-13(14-20(16,17)18)11-7-9-6-5-8-3-1-2-4-10(8)12(9)19-11/h1-4,7H,5-6H2,(H,14,15)(H,16,17,18)
InChIKeyMGQCGYONWXYMBZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.05
Rot. Bonds2

About 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid

4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid (PubChem CID 137370062) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
PubChem CID137370062
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
SMILESO=C(NS(=O)(=O)O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H11NO4S2/c15-13(14-20(16,17)18)11-7-9-6-5-8-3-1-2-4-10(8)12(9)19-11/h1-4,7H,5-6H2,(H,14,15)(H,16,17,18)
InChIKeyMGQCGYONWXYMBZ-UHFFFAOYSA-N
XLogP2.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9467826
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 18109304
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 99578371
N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 46656887

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid (CID 137370062) is 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid is O=C(NS(=O)(=O)O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid?
The InChIKey is MGQCGYONWXYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c15-13(14-20(16,17)18)11-7-9-6-5-8-3-1-2-4-10(8)12(9)19-11/h1-4,7H,5-6H2,(H,14,15)(H,16,17,18).
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid?
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid has a molecular weight of 309.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid is sourced from PubChem (CID 137370062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).