1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate

C33H23N6O8S2- — CID 154602841

IUPAC1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/c3c(O)cc(C(=O)O)c(/N=N/c4ccc(C(=C)S(=O)[O-])cc4)c3O)c3ccccc23)cc1
InChIInChI=1S/C33H24N6O8S2/c1-3-49(46,47)23-14-12-22(13-15-23)34-36-27-16-17-28(25-7-5-4-6-24(25)27)37-39-31-29(40)18-26(33(42)43)30(32(31)41)38-35-21-10-8-20(9-11-21)19(2)48(44)45/h3-18,40-41H,1-2H2,(H,42,43)(H,44,45)/p-1/b36-34+,38-35+,39-37+
InChIKeyLFVFFRDFEUNWLH-BAAMGICKSA-M
MW695.72 g/mol
LogP8.96
Rot. Bonds11

About 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate

1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate (PubChem CID 154602841) has the molecular formula C33H23N6O8S2- and a molecular weight of 695.72 g/mol. Its IUPAC name is 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate.

Molecular Properties

Compound Name1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate
PubChem CID154602841
Molecular FormulaC33H23N6O8S2-
Molecular Weight695.72 g/mol
Exact Mass695.10
IUPAC Name1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/c3c(O)cc(C(=O)O)c(/N=N/c4ccc(C(=C)S(=O)[O-])cc4)c3O)c3ccccc23)cc1
InChIInChI=1S/C33H24N6O8S2/c1-3-49(46,47)23-14-12-22(13-15-23)34-36-27-16-17-28(25-7-5-4-6-24(25)27)37-39-31-29(40)18-26(33(42)43)30(32(31)41)38-35-21-10-8-20(9-11-21)19(2)48(44)45/h3-18,40-41H,1-2H2,(H,42,43)(H,44,45)/p-1/b36-34+,38-35+,39-37+
InChIKeyLFVFFRDFEUNWLH-BAAMGICKSA-M
XLogP8.96
TPSA226.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.72
LogP ≤ 58.96
H-Bond Donors ≤ 53
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid
CID 154602872
3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid
CID 154602860
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 154602873
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
2-[(4-ethenylsulfonylphenyl)diazenyl]-4-fluorophenol
CID 136954019
4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 155608056
CID 137177090
CID 137177090
2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640593
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
CID 175871554
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate?
The IUPAC name of 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate (CID 154602841) is 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate.
What is the SMILES notation for 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate?
The canonical SMILES for 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate is C=CS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/c3c(O)cc(C(=O)O)c(/N=N/c4ccc(C(=C)S(=O)[O-])cc4)c3O)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate?
The InChIKey is LFVFFRDFEUNWLH-BAAMGICKSA-M. The full InChI is InChI=1S/C33H24N6O8S2/c1-3-49(46,47)23-14-12-22(13-15-23)34-36-27-16-17-28(25-7-5-4-6-24(25)27)37-39-31-29(40)18-26(33(42)43)30(32(31)41)38-35-21-10-8-20(9-11-21)19(2)48(44)45/h3-18,40-41H,1-2H2,(H,42,43)(H,44,45)/p-1/b36-34+,38-35+,39-37+.
What are the key properties of 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate?
1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate has a molecular weight of 695.72 g/mol, XLogP of 8.96, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-carboxy-3-[[4-[(4-ethenylsulfonylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]ethenesulfinate is sourced from PubChem (CID 154602841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).