3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen

C7H9N3O4S — CID 175429232

IUPAC3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
SMILESCOc1ccc(S(=O)(=O)O)cc1N.N#N
InChIInChI=1S/C7H9NO4S.N2/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;1-2/h2-4H,8H2,1H3,(H,9,10,11);
InChIKeyQAYHCECTBLPUAJ-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.55
Rot. Bonds2

About 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen

3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen (PubChem CID 175429232) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen.

Molecular Properties

Compound Name3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
PubChem CID175429232
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
SMILESCOc1ccc(S(=O)(=O)O)cc1N.N#N
InChIInChI=1S/C7H9NO4S.N2/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;1-2/h2-4H,8H2,1H3,(H,9,10,11);
InChIKeyQAYHCECTBLPUAJ-UHFFFAOYSA-N
XLogP0.55
TPSA137.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
2-methoxy-5-sulfobenzenediazonium
CID 134929744
3-amino-4-(2-methylpropoxy)benzenesulfonic acid
CID 21223116
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5-(difluoromethylsulfonyl)-2-methoxyaniline
CID 3374971
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
3-amino-4-(2-methylphenoxy)benzenesulfonic acid
CID 18959894
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen?
The IUPAC name of 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen (CID 175429232) is 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen.
What is the SMILES notation for 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen?
The canonical SMILES for 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen is COc1ccc(S(=O)(=O)O)cc1N.N#N.
What is the InChIKey of 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen?
The InChIKey is QAYHCECTBLPUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S.N2/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;1-2/h2-4H,8H2,1H3,(H,9,10,11);.
What are the key properties of 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen?
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen has a molecular weight of 231.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen is sourced from PubChem (CID 175429232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).