[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

C31H20O33S6 — CID 122579836

IUPAC[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
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OCOc3cc(OS(=O)(=O)O)cc4oc(-c5ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c5)c(OO)c(=O)c34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
InChIInChI=1S/C31H20O33S6/c32-16-7-14(59-65(36,37)38)9-22-24(16)26(33)31(64-70(51,52)53)29(56-22)12-1-3-17(61-67(42,43)44)19(5-12)54-11-55-21-8-15(60-66(39,40)41)10-23-25(21)27(34)30(58-35)28(57-23)13-2-4-18(62-68(45,46)47)20(6-13)63-69(48,49)50/h1-10,32,35H,11H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyCTIHEDPYCCDPNV-UHFFFAOYSA-N
MW1112.87 g/mol
LogP1.30
Rot. Bonds19

About [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

[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 (PubChem CID 122579836) has the molecular formula C31H20O33S6 and a molecular weight of 1112.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122579836
Molecular FormulaC31H20O33S6
Molecular Weight1112.87 g/mol
Exact Mass1111.82
IUPAC Name[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
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OCOc3cc(OS(=O)(=O)O)cc4oc(-c5ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c5)c(OO)c(=O)c34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
InChIInChI=1S/C31H20O33S6/c32-16-7-14(59-65(36,37)38)9-22-24(16)26(33)31(64-70(51,52)53)29(56-22)12-1-3-17(61-67(42,43)44)19(5-12)54-11-55-21-8-15(60-66(39,40)41)10-23-25(21)27(34)30(58-35)28(57-23)13-2-4-18(62-68(45,46)47)20(6-13)63-69(48,49)50/h1-10,32,35H,11H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyCTIHEDPYCCDPNV-UHFFFAOYSA-N
XLogP1.30
TPSA510.17 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.87
LogP ≤ 51.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
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-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
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-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
[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
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate
CID 163106605
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate
CID 25182457
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OCOc3cc(OS(=O)(=O)O)cc4oc(-c5ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c5)c(OO)c(=O)c34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12.
What is the InChIKey of [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?
The InChIKey is CTIHEDPYCCDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O33S6/c32-16-7-14(59-65(36,37)38)9-22-24(16)26(33)31(64-70(51,52)53)29(56-22)12-1-3-17(61-67(42,43)44)19(5-12)54-11-55-21-8-15(60-66(39,40)41)10-23-25(21)27(34)30(58-35)28(57-23)13-2-4-18(62-68(45,46)47)20(6-13)63-69(48,49)50/h1-10,32,35H,11H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53).
What are the key properties of [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?
[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 has a molecular weight of 1112.87 g/mol, XLogP of 1.30, 19 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122579836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).