5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)

C37H31N9O21S7 — CID 161060649

IUPAC5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)
SMILESCc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(C)nn(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C37H31N9O15S5.2O3S/c1-19-14-30(31(61-12-5-13-63(49,50)51)18-29(19)41-44-37-38-26-6-3-4-7-32(26)62-37)42-39-27-10-9-25-24(34(27)47)8-11-28(35(25)66(58,59)60)40-43-33-20(2)45-46(36(33)48)21-15-22(64(52,53)54)17-23(16-21)65(55,56)57;2*1-4(2)3/h3-4,6-11,14-18,47-48H,5,12-13H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;/b42-39+,43-40+,44-41+;;
InChIKeyUDIQQEOATDZSAA-QSGSJRGQSA-N
MW1162.17 g/mol
LogP6.30
Rot. Bonds15

About 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)

5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide) (PubChem CID 161060649) has the molecular formula C37H31N9O21S7 and a molecular weight of 1162.17 g/mol. Its IUPAC name is 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide).

Molecular Properties

Compound Name5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)
PubChem CID161060649
Molecular FormulaC37H31N9O21S7
Molecular Weight1162.17 g/mol
Exact Mass1160.97
IUPAC Name5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)
SMILESCc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(C)nn(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C37H31N9O15S5.2O3S/c1-19-14-30(31(61-12-5-13-63(49,50)51)18-29(19)41-44-37-38-26-6-3-4-7-32(26)62-37)42-39-27-10-9-25-24(34(27)47)8-11-28(35(25)66(58,59)60)40-43-33-20(2)45-46(36(33)48)21-15-22(64(52,53)54)17-23(16-21)65(55,56)57;2*1-4(2)3/h3-4,6-11,14-18,47-48H,5,12-13H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;/b42-39+,43-40+,44-41+;;
InChIKeyUDIQQEOATDZSAA-QSGSJRGQSA-N
XLogP6.30
TPSA474.46 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001162.17
LogP ≤ 56.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide) with MolForge

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Related Compounds

3-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-phenylpyrazol-1-yl]-5-sulfobenzoic acid
CID 136645958
5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
CID 137094456
6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-2-[[5-hydroxy-1-(4-methoxyphenyl)pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
CID 136602158
carbon dioxide;5-[5-hydroxy-4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]benzene-1,3-disulfonic acid;methane;bis(sulfur trioxide)
CID 162242464
carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)
CID 159623398
2-[[4-[[1-hydroxy-6-[[5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-5-sulfonaphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid
CID 137006923
5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
CID 137151118
1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid
CID 136646033
5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-methyl-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 136602182
5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid
CID 136646038
4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
CID 137127957
7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
CID 137091711

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)?
The IUPAC name of 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide) (CID 161060649) is 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide).
What is the SMILES notation for 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)?
The canonical SMILES for 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide) is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(C)nn(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccccc2s1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)?
The InChIKey is UDIQQEOATDZSAA-QSGSJRGQSA-N. The full InChI is InChI=1S/C37H31N9O15S5.2O3S/c1-19-14-30(31(61-12-5-13-63(49,50)51)18-29(19)41-44-37-38-26-6-3-4-7-32(26)62-37)42-39-27-10-9-25-24(34(27)47)8-11-28(35(25)66(58,59)60)40-43-33-20(2)45-46(36(33)48)21-15-22(64(52,53)54)17-23(16-21)65(55,56)57;2*1-4(2)3/h3-4,6-11,14-18,47-48H,5,12-13H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;/b42-39+,43-40+,44-41+;;.
What are the key properties of 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide)?
5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide) has a molecular weight of 1162.17 g/mol, XLogP of 6.30, 15 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-[[4-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]benzene-1,3-disulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 161060649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).