2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid

C7H9NO4S2 — CID 19737709

IUPAC2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid
SMILESCOc1cc(N)c(S(=O)(=O)O)cc1S
InChIInChI=1S/C7H9NO4S2/c1-12-5-2-4(8)7(3-6(5)13)14(9,10)11/h2-3,13H,8H2,1H3,(H,9,10,11)
InChIKeyBXZMHZSYZQNOCK-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.81
Rot. Bonds2

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

2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid (PubChem CID 19737709) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid
PubChem CID19737709
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid
SMILESCOc1cc(N)c(S(=O)(=O)O)cc1S
InChIInChI=1S/C7H9NO4S2/c1-12-5-2-4(8)7(3-6(5)13)14(9,10)11/h2-3,13H,8H2,1H3,(H,9,10,11)
InChIKeyBXZMHZSYZQNOCK-UHFFFAOYSA-N
XLogP0.81
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.81
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
2-acetamido-5-amino-4-methoxybenzenesulfonic acid
CID 154133379
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate
CID 57086230
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
CID 14199597
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid?
The IUPAC name of 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid (CID 19737709) is 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid?
The canonical SMILES for 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid is COc1cc(N)c(S(=O)(=O)O)cc1S.
What is the InChIKey of 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid?
The InChIKey is BXZMHZSYZQNOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c1-12-5-2-4(8)7(3-6(5)13)14(9,10)11/h2-3,13H,8H2,1H3,(H,9,10,11).
What are the key properties of 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid?
2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid has a molecular weight of 235.29 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid is sourced from PubChem (CID 19737709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).