5-amino-2-chloro-4-methoxybenzenesulfonic acid

C7H8ClNO4S — CID 154102437

IUPAC5-amino-2-chloro-4-methoxybenzenesulfonic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)O)cc1N
InChIInChI=1S/C7H8ClNO4S/c1-13-6-2-4(8)7(3-5(6)9)14(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)
InChIKeyRQEFPUWUZMAIEQ-UHFFFAOYSA-N
MW237.66 g/mol
LogP1.18
Rot. Bonds2

About 5-amino-2-chloro-4-methoxybenzenesulfonic acid

5-amino-2-chloro-4-methoxybenzenesulfonic acid (PubChem CID 154102437) has the molecular formula C7H8ClNO4S and a molecular weight of 237.66 g/mol. Its IUPAC name is 5-amino-2-chloro-4-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-chloro-4-methoxybenzenesulfonic acid
PubChem CID154102437
Molecular FormulaC7H8ClNO4S
Molecular Weight237.66 g/mol
Exact Mass236.99
IUPAC Name5-amino-2-chloro-4-methoxybenzenesulfonic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)O)cc1N
InChIInChI=1S/C7H8ClNO4S/c1-13-6-2-4(8)7(3-5(6)9)14(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)
InChIKeyRQEFPUWUZMAIEQ-UHFFFAOYSA-N
XLogP1.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.66
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-acetamido-5-amino-4-methoxybenzenesulfonic acid
CID 154133379
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid
CID 88757229
2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid
CID 19737709
5-bromo-4-chloro-2-methoxyaniline
CID 75537158
4-chloro-2-methoxy-5-methylaniline;ethane
CID 143790774
1-(4-amino-2-chloro-5-methoxyphenyl)ethanone
CID 53402810
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid
CID 21411373
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-methoxybenzenesulfonic acid?
The IUPAC name of 5-amino-2-chloro-4-methoxybenzenesulfonic acid (CID 154102437) is 5-amino-2-chloro-4-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-amino-2-chloro-4-methoxybenzenesulfonic acid?
The canonical SMILES for 5-amino-2-chloro-4-methoxybenzenesulfonic acid is COc1cc(Cl)c(S(=O)(=O)O)cc1N.
What is the InChIKey of 5-amino-2-chloro-4-methoxybenzenesulfonic acid?
The InChIKey is RQEFPUWUZMAIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO4S/c1-13-6-2-4(8)7(3-5(6)9)14(10,11)12/h2-3H,9H2,1H3,(H,10,11,12).
What are the key properties of 5-amino-2-chloro-4-methoxybenzenesulfonic acid?
5-amino-2-chloro-4-methoxybenzenesulfonic acid has a molecular weight of 237.66 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-methoxybenzenesulfonic acid is sourced from PubChem (CID 154102437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).