[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

C38H19O34S7-7 — CID 172638055

IUPAC[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
SMILESO=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12
InChIInChI=1S/C38H26O34S7/c39-33-31-27(12-23(67-74(44,45)46)14-29(31)64-35(37(33)71-78(56,57)58)20-5-8-22(9-6-20)66-73(41,42)43)62-16-18-1-3-19(4-2-18)17-63-28-13-24(68-75(47,48)49)15-30-32(28)34(40)38(72-79(59,60)61)36(65-30)21-7-10-25(69-76(50,51)52)26(11-21)70-77(53,54)55/h1-15H,16-17H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-7
InChIKeyKITNTIQVYCERTK-UHFFFAOYSA-G
MW1244.01 g/mol
LogP0.26
Rot. Bonds22

About [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

[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 (PubChem CID 172638055) has the molecular formula C38H19O34S7-7 and a molecular weight of 1244.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172638055
Molecular FormulaC38H19O34S7-7
Molecular Weight1244.01 g/mol
Exact Mass1242.78
IUPAC Name[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
SMILESO=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12
InChIInChI=1S/C38H26O34S7/c39-33-31-27(12-23(67-74(44,45)46)14-29(31)64-35(37(33)71-78(56,57)58)20-5-8-22(9-6-20)66-73(41,42)43)62-16-18-1-3-19(4-2-18)17-63-28-13-24(68-75(47,48)49)15-30-32(28)34(40)38(72-79(59,60)61)36(65-30)21-7-10-25(69-76(50,51)52)26(11-21)70-77(53,54)55/h1-15H,16-17H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-7
InChIKeyKITNTIQVYCERTK-UHFFFAOYSA-G
XLogP0.26
TPSA543.89 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001244.01
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [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 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
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
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-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-(3,4-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
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
CID 173104909
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
2-[3,4-bis(phenylmethoxy)phenyl]-5-[2-(diethylamino)ethoxy]-3-methoxy-7-phenylmethoxychromen-4-one
CID 142688389
[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
CID 11989249
2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
CID 171380544
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12.
What is the InChIKey of [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?
The InChIKey is KITNTIQVYCERTK-UHFFFAOYSA-G. The full InChI is InChI=1S/C38H26O34S7/c39-33-31-27(12-23(67-74(44,45)46)14-29(31)64-35(37(33)71-78(56,57)58)20-5-8-22(9-6-20)66-73(41,42)43)62-16-18-1-3-19(4-2-18)17-63-28-13-24(68-75(47,48)49)15-30-32(28)34(40)38(72-79(59,60)61)36(65-30)21-7-10-25(69-76(50,51)52)26(11-21)70-77(53,54)55/h1-15H,16-17H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-7.
What are the key properties of [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?
[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 has a molecular weight of 1244.01 g/mol, XLogP of 0.26, 22 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172638055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).