6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)

C58H45N12O27S6- — CID 157308233

IUPAC6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)
SMILESCNc1ccc2c(O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccc(NS(=O)[O-])cc5C(=O)O)ccc4c3)ccc2c1/N=N/c1ccc2c(O)c(/N=N/c3cc(OCCO)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OCCO)c(S(=O)(=O)O)cc2c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C58H46N12O21S4.2O3S/c1-59-42-12-9-39-38(8-13-44(56(39)75)63-60-31-3-6-36-28(18-31)2-10-43(55(36)74)64-62-41-11-5-33(70-92(79)80)23-40(41)58(77)78)53(42)68-61-32-4-7-37-29(19-32)22-51(95(87,88)89)54(57(37)76)69-66-46-27-49(90-16-14-71)45(26-50(46)91-17-15-72)65-67-47-24-34(93(81,82)83)20-30-21-35(94(84,85)86)25-48(73)52(30)47;2*1-4(2)3/h2-13,18-27,59,70-76H,14-17H2,1H3,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89);;/p-1/b63-60+,64-62+,67-65+,68-61+,69-66+;;
InChIKeySKERSCCAMPYPBL-YVMJZUOASA-M
MW1534.46 g/mol
LogP10.62
Rot. Bonds23

About 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)

6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide) (PubChem CID 157308233) has the molecular formula C58H45N12O27S6- and a molecular weight of 1534.46 g/mol. Its IUPAC name is 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide).

Molecular Properties

Compound Name6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)
PubChem CID157308233
Molecular FormulaC58H45N12O27S6-
Molecular Weight1534.46 g/mol
Exact Mass1533.08
IUPAC Name6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)
SMILESCNc1ccc2c(O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccc(NS(=O)[O-])cc5C(=O)O)ccc4c3)ccc2c1/N=N/c1ccc2c(O)c(/N=N/c3cc(OCCO)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OCCO)c(S(=O)(=O)O)cc2c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C58H46N12O21S4.2O3S/c1-59-42-12-9-39-38(8-13-44(56(39)75)63-60-31-3-6-36-28(18-31)2-10-43(55(36)74)64-62-41-11-5-33(70-92(79)80)23-40(41)58(77)78)53(42)68-61-32-4-7-37-29(19-32)22-51(95(87,88)89)54(57(37)76)69-66-46-27-49(90-16-14-71)45(26-50(46)91-17-15-72)65-67-47-24-34(93(81,82)83)20-30-21-35(94(84,85)86)25-48(73)52(30)47;2*1-4(2)3/h2-13,18-27,59,70-76H,14-17H2,1H3,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89);;/p-1/b63-60+,64-62+,67-65+,68-61+,69-66+;;
InChIKeySKERSCCAMPYPBL-YVMJZUOASA-M
XLogP10.62
TPSA630.46 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001534.46
LogP ≤ 510.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide) with MolForge

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Related Compounds

4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid
CID 121389231
2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
CID 136657704
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 121384606
2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid
CID 135995272
1-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-4-[(4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995265
[(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium
CID 143406424
2-[[2-(4-amino-3-sulfoanilino)-6-[[6-[(2,4-disulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 121389170
4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;molecular hydrogen
CID 159760951
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 142060502
2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 135995261

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)?
The IUPAC name of 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide) (CID 157308233) is 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide).
What is the SMILES notation for 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)?
The canonical SMILES for 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide) is CNc1ccc2c(O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccc(NS(=O)[O-])cc5C(=O)O)ccc4c3)ccc2c1/N=N/c1ccc2c(O)c(/N=N/c3cc(OCCO)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OCCO)c(S(=O)(=O)O)cc2c1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)?
The InChIKey is SKERSCCAMPYPBL-YVMJZUOASA-M. The full InChI is InChI=1S/C58H46N12O21S4.2O3S/c1-59-42-12-9-39-38(8-13-44(56(39)75)63-60-31-3-6-36-28(18-31)2-10-43(55(36)74)64-62-41-11-5-33(70-92(79)80)23-40(41)58(77)78)53(42)68-61-32-4-7-37-29(19-32)22-51(95(87,88)89)54(57(37)76)69-66-46-27-49(90-16-14-71)45(26-50(46)91-17-15-72)65-67-47-24-34(93(81,82)83)20-30-21-35(94(84,85)86)25-48(73)52(30)47;2*1-4(2)3/h2-13,18-27,59,70-76H,14-17H2,1H3,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89);;/p-1/b63-60+,64-62+,67-65+,68-61+,69-66+;;.
What are the key properties of 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)?
6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide) has a molecular weight of 1534.46 g/mol, XLogP of 10.62, 23 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide) is sourced from PubChem (CID 157308233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).