(3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid

C10H11NO4S — CID 175046385

IUPAC(3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid
SMILESCc1ccc2oc(NS(=O)(=O)O)c(C)c2c1
InChIInChI=1S/C10H11NO4S/c1-6-3-4-9-8(5-6)7(2)10(15-9)11-16(12,13)14/h3-5,11H,1-2H3,(H,12,13,14)
InChIKeyZIDYXQTZIFINJI-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.26
Rot. Bonds2

About (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid

(3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid (PubChem CID 175046385) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid.

Molecular Properties

Compound Name(3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid
PubChem CID175046385
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid
SMILESCc1ccc2oc(NS(=O)(=O)O)c(C)c2c1
InChIInChI=1S/C10H11NO4S/c1-6-3-4-9-8(5-6)7(2)10(15-9)11-16(12,13)14/h3-5,11H,1-2H3,(H,12,13,14)
InChIKeyZIDYXQTZIFINJI-UHFFFAOYSA-N
XLogP2.26
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
2-iodo-3,5-dimethyl-1-benzofuran
CID 163624789
(2-methoxy-4-methylphenyl)sulfamic acid
CID 57354125
N-cyclopentyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16648842
(3,5-dimethyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 43394206
3,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42107595
4-hydroxy-6-methyl-3-(methyliminomethyl)chromen-2-one
CID 136698388
actinium;8-methyldibenzofuran-2-ol
CID 18739071
(3-methylphenyl)sulfamic acid
CID 10307955
3,5-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-2-carboxamide
CID 9120446
2-anilino-6-methyl-4-oxochromene-3-carbaldehyde
CID 15850339
N-(4-acetylphenyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 7464080

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid?
The IUPAC name of (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid (CID 175046385) is (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid.
What is the SMILES notation for (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid?
The canonical SMILES for (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid is Cc1ccc2oc(NS(=O)(=O)O)c(C)c2c1.
What is the InChIKey of (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid?
The InChIKey is ZIDYXQTZIFINJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-6-3-4-9-8(5-6)7(2)10(15-9)11-16(12,13)14/h3-5,11H,1-2H3,(H,12,13,14).
What are the key properties of (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid?
(3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid has a molecular weight of 241.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-benzofuran-2-yl)sulfamic acid is sourced from PubChem (CID 175046385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).