4-amino-2-methoxy-5-sulfobenzoic acid

C8H9NO6S — CID 88698300

IUPAC4-amino-2-methoxy-5-sulfobenzoic acid
SMILESCOc1cc(N)c(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H9NO6S/c1-15-6-3-5(9)7(16(12,13)14)2-4(6)8(10)11/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyJDQKNZNWJVDROH-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.22
Rot. Bonds3

About 4-amino-2-methoxy-5-sulfobenzoic acid

4-amino-2-methoxy-5-sulfobenzoic acid (PubChem CID 88698300) has the molecular formula C8H9NO6S and a molecular weight of 247.23 g/mol. Its IUPAC name is 4-amino-2-methoxy-5-sulfobenzoic acid.

Molecular Properties

Compound Name4-amino-2-methoxy-5-sulfobenzoic acid
PubChem CID88698300
Molecular FormulaC8H9NO6S
Molecular Weight247.23 g/mol
Exact Mass247.02
IUPAC Name4-amino-2-methoxy-5-sulfobenzoic acid
SMILESCOc1cc(N)c(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H9NO6S/c1-15-6-3-5(9)7(16(12,13)14)2-4(6)8(10)11/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyJDQKNZNWJVDROH-UHFFFAOYSA-N
XLogP0.22
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
2,5-diamino-4-sulfobenzoic acid
CID 22399010
2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid
CID 19737709
5-chlorosulfonyl-2,4-dimethoxybenzoic acid
CID 16771362
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
CID 20505968
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
CID 54230664

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methoxy-5-sulfobenzoic acid?
The IUPAC name of 4-amino-2-methoxy-5-sulfobenzoic acid (CID 88698300) is 4-amino-2-methoxy-5-sulfobenzoic acid.
What is the SMILES notation for 4-amino-2-methoxy-5-sulfobenzoic acid?
The canonical SMILES for 4-amino-2-methoxy-5-sulfobenzoic acid is COc1cc(N)c(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 4-amino-2-methoxy-5-sulfobenzoic acid?
The InChIKey is JDQKNZNWJVDROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S/c1-15-6-3-5(9)7(16(12,13)14)2-4(6)8(10)11/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 4-amino-2-methoxy-5-sulfobenzoic acid?
4-amino-2-methoxy-5-sulfobenzoic acid has a molecular weight of 247.23 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methoxy-5-sulfobenzoic acid is sourced from PubChem (CID 88698300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).