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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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
CID 168639612
2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonic acid
CID 168539760
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
CID 168593744
2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
CID 168568121
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
CID 173062816
CID 173062816
N-[3-[(3-chloro-2-hydroxypropyl)amino]-4-[2-(4-chlorophenyl)ethenyl]phenyl]acetamide
CID 168639493
5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21365574

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).