3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate

C20H11N2O10S3-3 — CID 135962620

IUPAC3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(SOOO)c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1
InChIInChI=1S/C20H14N2O10S3/c23-20-18(35(28,29)30)10-11-9-12(34(25,26)27)5-6-13(11)19(20)22-21-16-7-8-17(33-32-31-24)15-4-2-1-3-14(15)16/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/p-3/b22-21+
InChIKeyBGVWNHXXGSQTAN-QURGRASLSA-K
MW535.51 g/mol
LogP3.72
Rot. Bonds7

About 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate

3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135962620) has the molecular formula C20H11N2O10S3-3 and a molecular weight of 535.51 g/mol. Its IUPAC name is 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Name3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
PubChem CID135962620
Molecular FormulaC20H11N2O10S3-3
Molecular Weight535.51 g/mol
Exact Mass534.96
IUPAC Name3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(SOOO)c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1
InChIInChI=1S/C20H14N2O10S3/c23-20-18(35(28,29)30)10-11-9-12(34(25,26)27)5-6-13(11)19(20)22-21-16-7-8-17(33-32-31-24)15-4-2-1-3-14(15)16/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/p-3/b22-21+
InChIKeyBGVWNHXXGSQTAN-QURGRASLSA-K
XLogP3.72
TPSA200.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 165361182
tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 17263
disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170853160
disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 136731002
tris(barium(2+));4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate;5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845274
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 102424335
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731

Frequently Asked Questions

What is the IUPAC name of 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate (CID 135962620) is 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(SOOO)c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1.
What is the InChIKey of 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is BGVWNHXXGSQTAN-QURGRASLSA-K. The full InChI is InChI=1S/C20H14N2O10S3/c23-20-18(35(28,29)30)10-11-9-12(34(25,26)27)5-6-13(11)19(20)22-21-16-7-8-17(33-32-31-24)15-4-2-1-3-14(15)16/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/p-3/b22-21+.
What are the key properties of 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 535.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135962620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).