[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

C33H24O38S8 — CID 122572968

IUPAC[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
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(OS(=O)(=O)O)cc4oc(-c5ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c5)c(OS(=O)(=O)O)c(=O)c34)c12
InChIInChI=1S/C33H24O38S8/c34-28-26-22(10-16(64-72(36,37)38)12-24(26)62-30(32(28)70-78(54,55)56)14-2-4-18(66-74(42,43)44)20(8-14)68-76(48,49)50)60-6-1-7-61-23-11-17(65-73(39,40)41)13-25-27(23)29(35)33(71-79(57,58)59)31(63-25)15-3-5-19(67-75(45,46)47)21(9-15)69-77(51,52)53/h2-5,8-13H,1,6-7H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKeySGIAJORRTJZRNH-UHFFFAOYSA-N
MW1285.05 g/mol
LogP0.53
Rot. Bonds24

About [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

[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 (PubChem CID 122572968) has the molecular formula C33H24O38S8 and a molecular weight of 1285.05 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122572968
Molecular FormulaC33H24O38S8
Molecular Weight1285.05 g/mol
Exact Mass1283.77
IUPAC Name[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
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(OS(=O)(=O)O)cc4oc(-c5ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c5)c(OS(=O)(=O)O)c(=O)c34)c12
InChIInChI=1S/C33H24O38S8/c34-28-26-22(10-16(64-72(36,37)38)12-24(26)62-30(32(28)70-78(54,55)56)14-2-4-18(66-74(42,43)44)20(8-14)68-76(48,49)50)60-6-1-7-61-23-11-17(65-73(39,40)41)13-25-27(23)29(35)33(71-79(57,58)59)31(63-25)15-3-5-19(67-75(45,46)47)21(9-15)69-77(51,52)53/h2-5,8-13H,1,6-7H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKeySGIAJORRTJZRNH-UHFFFAOYSA-N
XLogP0.53
TPSA587.68 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.05
LogP ≤ 50.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
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-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
CID 101179168
2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
CID 171380544
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
[2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate
CID 134929367
[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
CID 20728514
3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 15965500

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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(OS(=O)(=O)O)cc4oc(-c5ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c5)c(OS(=O)(=O)O)c(=O)c34)c12.
What is the InChIKey of [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?
The InChIKey is SGIAJORRTJZRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O38S8/c34-28-26-22(10-16(64-72(36,37)38)12-24(26)62-30(32(28)70-78(54,55)56)14-2-4-18(66-74(42,43)44)20(8-14)68-76(48,49)50)60-6-1-7-61-23-11-17(65-73(39,40)41)13-25-27(23)29(35)33(71-79(57,58)59)31(63-25)15-3-5-19(67-75(45,46)47)21(9-15)69-77(51,52)53/h2-5,8-13H,1,6-7H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59).
What are the key properties of [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?
[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 has a molecular weight of 1285.05 g/mol, XLogP of 0.53, 24 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122572968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).