4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid

C30H24N2O12S4 — CID 123260727

IUPAC4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid
SMILESNc1c(-c2ccc(S(=O)(=O)O)cc2)c(-c2ccc(S(=O)(=O)O)cc2)c(N)c(-c2ccc(S(=O)(=O)O)cc2)c1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C30H24N2O12S4/c31-29-25(17-1-9-21(10-2-17)45(33,34)35)26(18-3-11-22(12-4-18)46(36,37)38)30(32)28(20-7-15-24(16-8-20)48(42,43)44)27(29)19-5-13-23(14-6-19)47(39,40)41/h1-16H,31-32H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKeyFLDSGBSBFFFSIA-UHFFFAOYSA-N
MW732.79 g/mol
LogP4.51
Rot. Bonds8

About 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid

4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid (PubChem CID 123260727) has the molecular formula C30H24N2O12S4 and a molecular weight of 732.79 g/mol. Its IUPAC name is 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid
PubChem CID123260727
Molecular FormulaC30H24N2O12S4
Molecular Weight732.79 g/mol
Exact Mass732.02
IUPAC Name4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid
SMILESNc1c(-c2ccc(S(=O)(=O)O)cc2)c(-c2ccc(S(=O)(=O)O)cc2)c(N)c(-c2ccc(S(=O)(=O)O)cc2)c1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C30H24N2O12S4/c31-29-25(17-1-9-21(10-2-17)45(33,34)35)26(18-3-11-22(12-4-18)46(36,37)38)30(32)28(20-7-15-24(16-8-20)48(42,43)44)27(29)19-5-13-23(14-6-19)47(39,40)41/h1-16H,31-32H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKeyFLDSGBSBFFFSIA-UHFFFAOYSA-N
XLogP4.51
TPSA269.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
4-aminobenzenesulfonic acid;copper
CID 174792931
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
4-aminobenzenesulfonic acid;aniline
CID 163532590
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
CID 88812544

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid?
The IUPAC name of 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid (CID 123260727) is 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid is Nc1c(-c2ccc(S(=O)(=O)O)cc2)c(-c2ccc(S(=O)(=O)O)cc2)c(N)c(-c2ccc(S(=O)(=O)O)cc2)c1-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid?
The InChIKey is FLDSGBSBFFFSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O12S4/c31-29-25(17-1-9-21(10-2-17)45(33,34)35)26(18-3-11-22(12-4-18)46(36,37)38)30(32)28(20-7-15-24(16-8-20)48(42,43)44)27(29)19-5-13-23(14-6-19)47(39,40)41/h1-16H,31-32H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44).
What are the key properties of 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid?
4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid has a molecular weight of 732.79 g/mol, XLogP of 4.51, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 123260727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).