5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid

C9H12ClNO5S — CID 168593744

IUPAC5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1NCC(O)CO
InChIInChI=1S/C9H12ClNO5S/c10-6-1-2-8(11-4-7(13)5-12)9(3-6)17(14,15)16/h1-3,7,11-13H,4-5H2,(H,14,15,16)
InChIKeyYNWRMAROFBJSCD-UHFFFAOYSA-N
MW281.72 g/mol
LogP0.35
Rot. Bonds5

About 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid

5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid (PubChem CID 168593744) has the molecular formula C9H12ClNO5S and a molecular weight of 281.72 g/mol. Its IUPAC name is 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
PubChem CID168593744
Molecular FormulaC9H12ClNO5S
Molecular Weight281.72 g/mol
Exact Mass281.01
IUPAC Name5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1NCC(O)CO
InChIInChI=1S/C9H12ClNO5S/c10-6-1-2-8(11-4-7(13)5-12)9(3-6)17(14,15)16/h1-3,7,11-13H,4-5H2,(H,14,15,16)
InChIKeyYNWRMAROFBJSCD-UHFFFAOYSA-N
XLogP0.35
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285
5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
CID 168595121
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
5-chloro-2-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168597106
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-(2-fluoro-5-methylsulfonylanilino)propane-1,2-diol
CID 168593347
5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168639609
3-(5-chloro-2-pyrrolidin-1-ylanilino)propane-1,2-diol
CID 168596364
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
The IUPAC name of 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid (CID 168593744) is 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
The canonical SMILES for 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid is O=S(=O)(O)c1cc(Cl)ccc1NCC(O)CO.
What is the InChIKey of 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
The InChIKey is YNWRMAROFBJSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO5S/c10-6-1-2-8(11-4-7(13)5-12)9(3-6)17(14,15)16/h1-3,7,11-13H,4-5H2,(H,14,15,16).
What are the key properties of 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid has a molecular weight of 281.72 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid is sourced from PubChem (CID 168593744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).