2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

C22H22N4O14S4 — CID 155647958

IUPAC2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)cc2O)cc1
InChIInChI=1S/C22H22N4O14S4/c27-21-14-22(28)20(26-24-16-3-7-18(8-4-16)42(31,32)12-10-40-44(36,37)38)13-19(21)25-23-15-1-5-17(6-2-15)41(29,30)11-9-39-43(33,34)35/h1-8,13-14,27-28H,9-12H2,(H,33,34,35)(H,36,37,38)/b25-23+,26-24+
InChIKeyBXFYAYUDTXWHJB-OGGGYYITSA-N
MW694.70 g/mol
LogP3.11
Rot. Bonds14

About 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 155647958) has the molecular formula C22H22N4O14S4 and a molecular weight of 694.70 g/mol. Its IUPAC name is 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID155647958
Molecular FormulaC22H22N4O14S4
Molecular Weight694.70 g/mol
Exact Mass694.00
IUPAC Name2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)cc2O)cc1
InChIInChI=1S/C22H22N4O14S4/c27-21-14-22(28)20(26-24-16-3-7-18(8-4-16)42(31,32)12-10-40-44(36,37)38)13-19(21)25-23-15-1-5-17(6-2-15)41(29,30)11-9-39-43(33,34)35/h1-8,13-14,27-28H,9-12H2,(H,33,34,35)(H,36,37,38)/b25-23+,26-24+
InChIKeyBXFYAYUDTXWHJB-OGGGYYITSA-N
XLogP3.11
TPSA285.38 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (CID 155647958) is 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is O=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)cc2O)cc1.
What is the InChIKey of 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is BXFYAYUDTXWHJB-OGGGYYITSA-N. The full InChI is InChI=1S/C22H22N4O14S4/c27-21-14-22(28)20(26-24-16-3-7-18(8-4-16)42(31,32)12-10-40-44(36,37)38)13-19(21)25-23-15-1-5-17(6-2-15)41(29,30)11-9-39-43(33,34)35/h1-8,13-14,27-28H,9-12H2,(H,33,34,35)(H,36,37,38)/b25-23+,26-24+.
What are the key properties of 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 694.70 g/mol, XLogP of 3.11, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,4-dihydroxy-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 155647958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).