5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid

C17H17Cl2NO7S2 — CID 168639609

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(NCC(O)CCl)cc1S(=O)(=O)O
InChIInChI=1S/C17H17Cl2NO7S2/c18-9-15(21)10-20-14-6-4-12(17(8-14)29(25,26)27)2-1-11-3-5-13(19)7-16(11)28(22,23)24/h1-8,15,20-21H,9-10H2,(H,22,23,24)(H,25,26,27)
InChIKeyJSGOUAVWQURDCT-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.02
Rot. Bonds8

About 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid

5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 168639609) has the molecular formula C17H17Cl2NO7S2 and a molecular weight of 482.36 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID168639609
Molecular FormulaC17H17Cl2NO7S2
Molecular Weight482.36 g/mol
Exact Mass480.98
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(NCC(O)CCl)cc1S(=O)(=O)O
InChIInChI=1S/C17H17Cl2NO7S2/c18-9-15(21)10-20-14-6-4-12(17(8-14)29(25,26)27)2-1-11-3-5-13(19)7-16(11)28(22,23)24/h1-8,15,20-21H,9-10H2,(H,22,23,24)(H,25,26,27)
InChIKeyJSGOUAVWQURDCT-UHFFFAOYSA-N
XLogP3.02
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 168639609) is 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(NCC(O)CCl)cc1S(=O)(=O)O.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is JSGOUAVWQURDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO7S2/c18-9-15(21)10-20-14-6-4-12(17(8-14)29(25,26)27)2-1-11-3-5-13(19)7-16(11)28(22,23)24/h1-8,15,20-21H,9-10H2,(H,22,23,24)(H,25,26,27).
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 482.36 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 168639609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).