(2-amino-4,5-dichlorophenyl) hydrogen sulfite

C6H5Cl2NO3S — CID 57252176

IUPAC(2-amino-4,5-dichlorophenyl) hydrogen sulfite
SMILESNc1cc(Cl)c(Cl)cc1OS(=O)O
InChIInChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)12-13(10)11/h1-2H,9H2,(H,10,11)
InChIKeyCGMUSWSVBXMHOO-UHFFFAOYSA-N
MW242.08 g/mol
LogP2.09
Rot. Bonds2

About (2-amino-4,5-dichlorophenyl) hydrogen sulfite

(2-amino-4,5-dichlorophenyl) hydrogen sulfite (PubChem CID 57252176) has the molecular formula C6H5Cl2NO3S and a molecular weight of 242.08 g/mol. Its IUPAC name is (2-amino-4,5-dichlorophenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-amino-4,5-dichlorophenyl) hydrogen sulfite
PubChem CID57252176
Molecular FormulaC6H5Cl2NO3S
Molecular Weight242.08 g/mol
Exact Mass240.94
IUPAC Name(2-amino-4,5-dichlorophenyl) hydrogen sulfite
SMILESNc1cc(Cl)c(Cl)cc1OS(=O)O
InChIInChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)12-13(10)11/h1-2H,9H2,(H,10,11)
InChIKeyCGMUSWSVBXMHOO-UHFFFAOYSA-N
XLogP2.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite
CID 174373345
(5-amino-2,4-dimethylphenyl) hydrogen sulfite
CID 174701620
methyl 2-(2-amino-4,5-dichlorophenoxy)propanoate
CID 107498115
4,5-dichloro-2-(5-chloropyrimidin-2-yl)oxyaniline
CID 107501129
(3,5-dichlorophenyl) hydrogen sulfite
CID 67303764
4-(4-amino-2,5-dichlorophenoxy)-2,5-dichloroaniline
CID 20555108
(2-amino-4-heptoxyphenyl) hydrogen sulfite
CID 67094057
(4-amino-2-chloro-5-methylphenyl) sulfite;azane
CID 175289666
1-(4-amino-2-chloro-5-methoxyphenyl)ethanone
CID 53402810
ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
CID 107498507
3,4-diamino-5-chlorobenzenesulfinic acid
CID 174601454
2-[2-(2-amino-4,5-dichlorophenoxy)-5-methylphenyl]acetic acid
CID 13409464

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dichlorophenyl) hydrogen sulfite?
The IUPAC name of (2-amino-4,5-dichlorophenyl) hydrogen sulfite (CID 57252176) is (2-amino-4,5-dichlorophenyl) hydrogen sulfite.
What is the SMILES notation for (2-amino-4,5-dichlorophenyl) hydrogen sulfite?
The canonical SMILES for (2-amino-4,5-dichlorophenyl) hydrogen sulfite is Nc1cc(Cl)c(Cl)cc1OS(=O)O.
What is the InChIKey of (2-amino-4,5-dichlorophenyl) hydrogen sulfite?
The InChIKey is CGMUSWSVBXMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)12-13(10)11/h1-2H,9H2,(H,10,11).
What are the key properties of (2-amino-4,5-dichlorophenyl) hydrogen sulfite?
(2-amino-4,5-dichlorophenyl) hydrogen sulfite has a molecular weight of 242.08 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dichlorophenyl) hydrogen sulfite is sourced from PubChem (CID 57252176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).