[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate

C51H27O54S11-11 — CID 172638054

IUPAC[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
SMILESO=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCOc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(OCCCOc6cc(OS(=O)(=O)[O-])cc7oc(-c8ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c8)c(OS(=O)(=O)[O-])c(=O)c67)c5c(=O)c4OS(=O)(=O)[O-])ccc3OS(=O)(=O)[O-])c12
InChIInChI=1S/C51H38O54S11/c52-43-40-35(90-11-2-12-91-36-18-27(97-108(61,62)63)21-39-42(36)45(54)51(105-116(85,86)87)48(94-39)24-5-8-30(100-111(70,71)72)33(15-24)102-113(76,77)78)17-25(95-106(55,56)57)19-37(40)92-46(49(43)103-114(79,80)81)22-3-6-28(98-109(64,65)66)31(13-22)88-9-1-10-89-34-16-26(96-107(58,59)60)20-38-41(34)44(53)50(104-115(82,83)84)47(93-38)23-4-7-29(99-110(67,68)69)32(14-23)101-112(73,74)75/h3-8,13-21H,1-2,9-12H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)/p-11
InChIKeyXLMNTVYXGAYWRO-UHFFFAOYSA-C
MW1856.46 g/mol
LogP-2.07
Rot. Bonds37

About [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate

[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate (PubChem CID 172638054) has the molecular formula C51H27O54S11-11 and a molecular weight of 1856.46 g/mol. Its IUPAC name is [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate.

Molecular Properties

Compound Name[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
PubChem CID172638054
Molecular FormulaC51H27O54S11-11
Molecular Weight1856.46 g/mol
Exact Mass1854.64
IUPAC Name[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
SMILESO=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCOc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(OCCCOc6cc(OS(=O)(=O)[O-])cc7oc(-c8ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c8)c(OS(=O)(=O)[O-])c(=O)c67)c5c(=O)c4OS(=O)(=O)[O-])ccc3OS(=O)(=O)[O-])c12
InChIInChI=1S/C51H38O54S11/c52-43-40-35(90-11-2-12-91-36-18-27(97-108(61,62)63)21-39-42(36)45(54)51(105-116(85,86)87)48(94-39)24-5-8-30(100-111(70,71)72)33(15-24)102-113(76,77)78)17-25(95-106(55,56)57)19-37(40)92-46(49(43)103-114(79,80)81)22-3-6-28(98-109(64,65)66)31(13-22)88-9-1-10-89-34-16-26(96-107(58,59)60)20-38-41(34)44(53)50(104-115(82,83)84)47(93-38)23-4-7-29(99-110(67,68)69)32(14-23)101-112(73,74)75/h3-8,13-21H,1-2,9-12H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)/p-11
InChIKeyXLMNTVYXGAYWRO-UHFFFAOYSA-C
XLogP-2.07
TPSA858.28 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds37
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001856.46
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate with MolForge

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Related Compounds

undecasodium;[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
CID 155524006
[4-[5-[[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]phenyl]methoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]phenyl] sulfate
CID 172638055
[2-(3,4-disulfooxyphenyl)-5-[3-[2-(3,4-disulfooxyphenyl)-4-oxo-3,7-disulfooxychromen-5-yl]oxypropoxy]-4-oxo-3-sulfooxychromen-7-yl] hydrogen sulfate
CID 122572968
[2-(3,4-disulfooxyphenyl)-3-hydroperoxy-5-[[5-(5-hydroxy-4-oxo-3,7-disulfooxychromen-2-yl)-2-sulfooxyphenoxy]methoxy]-4-oxochromen-7-yl] hydrogen sulfate
CID 122579836
pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate
CID 171344272
2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
CID 171380544
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
CID 173104909
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
CID 101179168
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
2-[3-[[2-[3,4-bis(methoxymethylperoxy)phenyl]-3,7-bis(methoxymethylperoxy)-4-oxochromen-5-yl]oxymethoxy]-4-(methoxymethylperoxy)phenyl]-5-hydroxy-3,7-bis(methoxymethylperoxy)chromen-4-one
CID 122579853
2-[3,4-bis(phenylmethoxy)phenyl]-5-[2-(diethylamino)ethoxy]-3-methoxy-7-phenylmethoxychromen-4-one
CID 142688389

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate?
The IUPAC name of [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate (CID 172638054) is [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate.
What is the SMILES notation for [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate?
The canonical SMILES for [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate is O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCOc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(OCCCOc6cc(OS(=O)(=O)[O-])cc7oc(-c8ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c8)c(OS(=O)(=O)[O-])c(=O)c67)c5c(=O)c4OS(=O)(=O)[O-])ccc3OS(=O)(=O)[O-])c12.
What is the InChIKey of [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate?
The InChIKey is XLMNTVYXGAYWRO-UHFFFAOYSA-C. The full InChI is InChI=1S/C51H38O54S11/c52-43-40-35(90-11-2-12-91-36-18-27(97-108(61,62)63)21-39-42(36)45(54)51(105-116(85,86)87)48(94-39)24-5-8-30(100-111(70,71)72)33(15-24)102-113(76,77)78)17-25(95-106(55,56)57)19-37(40)92-46(49(43)103-114(79,80)81)22-3-6-28(98-109(64,65)66)31(13-22)88-9-1-10-89-34-16-26(96-107(58,59)60)20-38-41(34)44(53)50(104-115(82,83)84)47(93-38)23-4-7-29(99-110(67,68)69)32(14-23)101-112(73,74)75/h3-8,13-21H,1-2,9-12H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)/p-11.
What are the key properties of [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate?
[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate has a molecular weight of 1856.46 g/mol, XLogP of -2.07, 37 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate is sourced from PubChem (CID 172638054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).