4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid

C18H15O27PS9 — CID 87967600

IUPAC4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid
SMILESO=S(=O)(O)c1ccc(P(c2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O)c2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H15O27PS9/c19-47(20,21)10-4-1-7(13(50(28,29)30)16(10)53(37,38)39)46(8-2-5-11(48(22,23)24)17(54(40,41)42)14(8)51(31,32)33)9-3-6-12(49(25,26)27)18(55(43,44)45)15(9)52(34,35)36/h1-6H,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKeyZQOALHPXIKTRNX-UHFFFAOYSA-N
MW982.87 g/mol
LogP-3.33
Rot. Bonds12

About 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid

4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid (PubChem CID 87967600) has the molecular formula C18H15O27PS9 and a molecular weight of 982.87 g/mol. Its IUPAC name is 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid.

Molecular Properties

Compound Name4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid
PubChem CID87967600
Molecular FormulaC18H15O27PS9
Molecular Weight982.87 g/mol
Exact Mass981.70
IUPAC Name4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid
SMILESO=S(=O)(O)c1ccc(P(c2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O)c2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H15O27PS9/c19-47(20,21)10-4-1-7(13(50(28,29)30)16(10)53(37,38)39)46(8-2-5-11(48(22,23)24)17(54(40,41)42)14(8)51(31,32)33)9-3-6-12(49(25,26)27)18(55(43,44)45)15(9)52(34,35)36/h1-6H,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKeyZQOALHPXIKTRNX-UHFFFAOYSA-N
XLogP-3.33
TPSA489.33 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.87
LogP ≤ 5-3.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

3-diphenylphosphanylbenzene-1,2-disulfonic acid
CID 150435100
4-amino-3-fluorobenzene-1,2-disulfonic acid
CID 57273977
4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
perylene-3,4,9,10-tetrasulfonic acid
CID 101082081
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
7-hydroxynaphthalene-1,2-disulfonic acid
CID 101310160
CID 173394881
CID 173394881
pyridine-2,3,4,5-tetrasulfonic acid
CID 19377942
3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid
CID 175140934
4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
CID 123853688

Frequently Asked Questions

What is the IUPAC name of 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid?
The IUPAC name of 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid (CID 87967600) is 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid.
What is the SMILES notation for 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid?
The canonical SMILES for 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid is O=S(=O)(O)c1ccc(P(c2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O)c2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid?
The InChIKey is ZQOALHPXIKTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O27PS9/c19-47(20,21)10-4-1-7(13(50(28,29)30)16(10)53(37,38)39)46(8-2-5-11(48(22,23)24)17(54(40,41)42)14(8)51(31,32)33)9-3-6-12(49(25,26)27)18(55(43,44)45)15(9)52(34,35)36/h1-6H,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45).
What are the key properties of 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid?
4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid has a molecular weight of 982.87 g/mol, XLogP of -3.33, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid is sourced from PubChem (CID 87967600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).