3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide

C29H39N5O12S4 — CID 159722589

IUPAC3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide
SMILESC.Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(CO)cc2s1.Cc1ccc(OCCCS(=O)(=O)O)c(N)c1.O=S(=O)=O
InChIInChI=1S/C18H20N4O5S2.C10H15NO4S.CH4.O3S/c1-11-7-13(19)16(27-5-2-6-29(24,25)26)9-15(11)21-22-18-20-14-4-3-12(10-23)8-17(14)28-18;1-8-3-4-10(9(11)7-8)15-5-2-6-16(12,13)14;;1-4(2)3/h3-4,7-9,23H,2,5-6,10,19H2,1H3,(H,24,25,26);3-4,7H,2,5-6,11H2,1H3,(H,12,13,14);1H4;/b22-21+;;;
InChIKeyNAFNQYOONWKKGJ-ZRUFZDNISA-N
MW777.92 g/mol
LogP4.62
Rot. Bonds13

About 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide

3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide (PubChem CID 159722589) has the molecular formula C29H39N5O12S4 and a molecular weight of 777.92 g/mol. Its IUPAC name is 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide.

Molecular Properties

Compound Name3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide
PubChem CID159722589
Molecular FormulaC29H39N5O12S4
Molecular Weight777.92 g/mol
Exact Mass777.15
IUPAC Name3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide
SMILESC.Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(CO)cc2s1.Cc1ccc(OCCCS(=O)(=O)O)c(N)c1.O=S(=O)=O
InChIInChI=1S/C18H20N4O5S2.C10H15NO4S.CH4.O3S/c1-11-7-13(19)16(27-5-2-6-29(24,25)26)9-15(11)21-22-18-20-14-4-3-12(10-23)8-17(14)28-18;1-8-3-4-10(9(11)7-8)15-5-2-6-16(12,13)14;;1-4(2)3/h3-4,7-9,23H,2,5-6,10,19H2,1H3,(H,24,25,26);3-4,7H,2,5-6,11H2,1H3,(H,12,13,14);1H4;/b22-21+;;;
InChIKeyNAFNQYOONWKKGJ-ZRUFZDNISA-N
XLogP4.62
TPSA288.29 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
CID 58203236
4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 158421445
3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
CID 161244887
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 166683031
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
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
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
4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol
CID 136846941
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836
3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 166683118

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide?
The IUPAC name of 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide (CID 159722589) is 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide.
What is the SMILES notation for 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide?
The canonical SMILES for 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide is C.Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(CO)cc2s1.Cc1ccc(OCCCS(=O)(=O)O)c(N)c1.O=S(=O)=O.
What is the InChIKey of 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide?
The InChIKey is NAFNQYOONWKKGJ-ZRUFZDNISA-N. The full InChI is InChI=1S/C18H20N4O5S2.C10H15NO4S.CH4.O3S/c1-11-7-13(19)16(27-5-2-6-29(24,25)26)9-15(11)21-22-18-20-14-4-3-12(10-23)8-17(14)28-18;1-8-3-4-10(9(11)7-8)15-5-2-6-16(12,13)14;;1-4(2)3/h3-4,7-9,23H,2,5-6,10,19H2,1H3,(H,24,25,26);3-4,7H,2,5-6,11H2,1H3,(H,12,13,14);1H4;/b22-21+;;;.
What are the key properties of 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide?
3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide has a molecular weight of 777.92 g/mol, XLogP of 4.62, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;3-(2-amino-4-methylphenoxy)propane-1-sulfonic acid;methane;sulfur trioxide is sourced from PubChem (CID 159722589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).