methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)

C29H32N8O9S3Y3 — CID 160784805

IUPACmethanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)
SMILESCOC(=O)c1c(/N=N/c2ccccc2)c(N)c(/N=N/c2ccccc2)c(N)c1/N=N/c1ccccc1S(=O)(=O)OC.CS(=O)O.CS(=O)O.[Y].[Y].[Y]
InChIInChI=1S/C27H24N8O5S.2CH4O2S.3Y/c1-39-27(36)21-24(33-30-17-11-5-3-6-12-17)22(28)26(35-31-18-13-7-4-8-14-18)23(29)25(21)34-32-19-15-9-10-16-20(19)41(37,38)40-2;2*1-4(2)3;;;/h3-16H,28-29H2,1-2H3;2*1H3,(H,2,3);;;/b33-30+,34-32+,35-31+;;;;;
InChIKeyXMXSXUYZRLIGKF-OZSSLWMYSA-N
MW999.54 g/mol
LogP6.89
Rot. Bonds9

About methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)

methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium) (PubChem CID 160784805) has the molecular formula C29H32N8O9S3Y3 and a molecular weight of 999.54 g/mol. Its IUPAC name is methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium).

Molecular Properties

Compound Namemethanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)
PubChem CID160784805
Molecular FormulaC29H32N8O9S3Y3
Molecular Weight999.54 g/mol
Exact Mass998.86
IUPAC Namemethanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)
SMILESCOC(=O)c1c(/N=N/c2ccccc2)c(N)c(/N=N/c2ccccc2)c(N)c1/N=N/c1ccccc1S(=O)(=O)OC.CS(=O)O.CS(=O)O.[Y].[Y].[Y]
InChIInChI=1S/C27H24N8O5S.2CH4O2S.3Y/c1-39-27(36)21-24(33-30-17-11-5-3-6-12-17)22(28)26(35-31-18-13-7-4-8-14-18)23(29)25(21)34-32-19-15-9-10-16-20(19)41(37,38)40-2;2*1-4(2)3;;;/h3-16H,28-29H2,1-2H3;2*1H3,(H,2,3);;;/b33-30+,34-32+,35-31+;;;;;
InChIKeyXMXSXUYZRLIGKF-OZSSLWMYSA-N
XLogP6.89
TPSA270.47 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.54
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 54336630
3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid
CID 89254790
3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 155608084
methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate
CID 100975507
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
methyl 2-[(3-amino-5-oxo-2H-1,2-oxazol-4-yl)diazenyl]benzoate
CID 139232593
dimethyl 4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazole-3,5-dicarboxylate
CID 135926885
2-(2-phenyldiazenylphenyl)propan-2-yl carbamate
CID 87148092
2-phenyldiazenylbenzamide
CID 3752866
3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid
CID 54459791
3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid
CID 90471156
2-amino-1-(2-phenyldiazenylphenyl)ethanone
CID 175689798

Frequently Asked Questions

What is the IUPAC name of methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)?
The IUPAC name of methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium) (CID 160784805) is methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium).
What is the SMILES notation for methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)?
The canonical SMILES for methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium) is COC(=O)c1c(/N=N/c2ccccc2)c(N)c(/N=N/c2ccccc2)c(N)c1/N=N/c1ccccc1S(=O)(=O)OC.CS(=O)O.CS(=O)O.[Y].[Y].[Y].
What is the InChIKey of methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)?
The InChIKey is XMXSXUYZRLIGKF-OZSSLWMYSA-N. The full InChI is InChI=1S/C27H24N8O5S.2CH4O2S.3Y/c1-39-27(36)21-24(33-30-17-11-5-3-6-12-17)22(28)26(35-31-18-13-7-4-8-14-18)23(29)25(21)34-32-19-15-9-10-16-20(19)41(37,38)40-2;2*1-4(2)3;;;/h3-16H,28-29H2,1-2H3;2*1H3,(H,2,3);;;/b33-30+,34-32+,35-31+;;;;;.
What are the key properties of methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium)?
methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium) has a molecular weight of 999.54 g/mol, XLogP of 6.89, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfinic acid;methyl 3,5-diamino-2-[(2-methoxysulfonylphenyl)diazenyl]-4,6-bis(phenyldiazenyl)benzoate;tris(yttrium) is sourced from PubChem (CID 160784805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).