5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C17H11Cl2NO8S2 — CID 20578281

IUPAC5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESO=C(Nc1cc(SOOO)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2NO8S2/c18-9-1-2-12(13(19)5-9)17(22)20-14-6-10(29-28-27-23)3-8-4-11(30(24,25)26)7-15(21)16(8)14/h1-7,21,23H,(H,20,22)(H,24,25,26)
InChIKeyQLHQMFYKCOIOQA-UHFFFAOYSA-N
MW492.31 g/mol
LogP4.78
Rot. Bonds6

About 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 20578281) has the molecular formula C17H11Cl2NO8S2 and a molecular weight of 492.31 g/mol. Its IUPAC name is 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID20578281
Molecular FormulaC17H11Cl2NO8S2
Molecular Weight492.31 g/mol
Exact Mass490.93
IUPAC Name5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESO=C(Nc1cc(SOOO)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2NO8S2/c18-9-1-2-12(13(19)5-9)17(22)20-14-6-10(29-28-27-23)3-8-4-11(30(24,25)26)7-15(21)16(8)14/h1-7,21,23H,(H,20,22)(H,24,25,26)
InChIKeyQLHQMFYKCOIOQA-UHFFFAOYSA-N
XLogP4.78
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20578286
5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 59940226
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
Chromotropic acid sodium salt
CID 88518702
7-hydroperoxysulfanyl-4-hydroxynaphthalene-2-sulfonic acid
CID 20586983
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20605078
6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20736961
CID 173449567
CID 173449567

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 20578281) is 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is O=C(Nc1cc(SOOO)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is QLHQMFYKCOIOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO8S2/c18-9-1-2-12(13(19)5-9)17(22)20-14-6-10(29-28-27-23)3-8-4-11(30(24,25)26)7-15(21)16(8)14/h1-7,21,23H,(H,20,22)(H,24,25,26).
What are the key properties of 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 492.31 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 20578281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).