4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

C26H21N5O11S4 — CID 155608056

IUPAC4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4ccc(C(=C)S(=O)O)cc4S(=O)(=O)O)c(O)c3c2N)cc1
InChIInChI=1S/C26H21N5O11S4/c1-3-44(35,36)18-8-6-17(7-9-18)28-31-25-22(46(40,41)42)13-16-5-11-20(26(32)23(16)24(25)27)30-29-19-10-4-15(14(2)43(33)34)12-21(19)45(37,38)39/h3-13,32H,1-2,27H2,(H,33,34)(H,37,38,39)(H,40,41,42)/b30-29+,31-28+
InChIKeyNKRUPHICNCJPMB-JZXBUVORSA-N
MW707.75 g/mol
LogP5.56
Rot. Bonds10

About 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 155608056) has the molecular formula C26H21N5O11S4 and a molecular weight of 707.75 g/mol. Its IUPAC name is 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID155608056
Molecular FormulaC26H21N5O11S4
Molecular Weight707.75 g/mol
Exact Mass707.01
IUPAC Name4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4ccc(C(=C)S(=O)O)cc4S(=O)(=O)O)c(O)c3c2N)cc1
InChIInChI=1S/C26H21N5O11S4/c1-3-44(35,36)18-8-6-17(7-9-18)28-31-25-22(46(40,41)42)13-16-5-11-20(26(32)23(16)24(25)27)30-29-19-10-4-15(14(2)43(33)34)12-21(19)45(37,38)39/h3-13,32H,1-2,27H2,(H,33,34)(H,37,38,39)(H,40,41,42)/b30-29+,31-28+
InChIKeyNKRUPHICNCJPMB-JZXBUVORSA-N
XLogP5.56
TPSA275.87 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 137117806
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136898726
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
CID 159104178
trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate
CID 170839192
ACID BLACK 41 (C.I. 20480)
CID 137228286
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-6-[[6-[(3-formyloxy-4-hydroxyphenyl)diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-[[8-hydroxy-6-sulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137093244

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (CID 155608056) is 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4ccc(C(=C)S(=O)O)cc4S(=O)(=O)O)c(O)c3c2N)cc1.
What is the InChIKey of 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is NKRUPHICNCJPMB-JZXBUVORSA-N. The full InChI is InChI=1S/C26H21N5O11S4/c1-3-44(35,36)18-8-6-17(7-9-18)28-31-25-22(46(40,41)42)13-16-5-11-20(26(32)23(16)24(25)27)30-29-19-10-4-15(14(2)43(33)34)12-21(19)45(37,38)39/h3-13,32H,1-2,27H2,(H,33,34)(H,37,38,39)(H,40,41,42)/b30-29+,31-28+.
What are the key properties of 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 707.75 g/mol, XLogP of 5.56, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 155608056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).