1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid

C24H12O16S2 — CID 154241331

IUPAC1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1cc(O)c2c3c(S(=O)(=O)O)cc(C(=O)O)c4c(C(=O)O)cc(S(=O)(=O)O)c(c5c(O)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H12O16S2/c25-9-1-5(21(27)28)13-6(22(29)30)2-10(26)16-18-12(42(38,39)40)4-8(24(33)34)14-7(23(31)32)3-11(41(35,36)37)17(20(14)18)15(9)19(13)16/h1-4,25-26H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyJFXOBIGHMQSQOD-UHFFFAOYSA-N
MW620.48 g/mol
LogP2.43
Rot. Bonds6

About 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid

1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid (PubChem CID 154241331) has the molecular formula C24H12O16S2 and a molecular weight of 620.48 g/mol. Its IUPAC name is 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid
PubChem CID154241331
Molecular FormulaC24H12O16S2
Molecular Weight620.48 g/mol
Exact Mass619.96
IUPAC Name1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1cc(O)c2c3c(S(=O)(=O)O)cc(C(=O)O)c4c(C(=O)O)cc(S(=O)(=O)O)c(c5c(O)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H12O16S2/c25-9-1-5(21(27)28)13-6(22(29)30)2-10(26)16-18-12(42(38,39)40)4-8(24(33)34)14-7(23(31)32)3-11(41(35,36)37)17(20(14)18)15(9)19(13)16/h1-4,25-26H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyJFXOBIGHMQSQOD-UHFFFAOYSA-N
XLogP2.43
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.48
LogP ≤ 52.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,9-Dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
CID 15933455
Tetrasodium;3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonate
CID 44324909
3-Hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
6-Hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
6,12-Disulfoperylenetetra-carboxylic acid
CID 129772799
CGH7-05A 1-naphthyl-SO3-C6H3(2-Me)(4-COOH) CH7-04 from Acetone/Hexanes
CID 168350102
7H-Benz(de)anthracene-9-sulfonic acid, 3-hydroxy-7-oxo-, sodium salt
CID 23688074
Pnwguaikqhordy-uhfffaoysa-
CID 12714695
Kkcfmtraigeinq-uhfffaoysa-
CID 12714697
1-Hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
4-(8-Hydroxy-6-sulfonaphthalen-2-yl)benzoic acid
CID 17865736
4-(4-Methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434611

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid (CID 154241331) is 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid is O=C(O)c1cc(O)c2c3c(S(=O)(=O)O)cc(C(=O)O)c4c(C(=O)O)cc(S(=O)(=O)O)c(c5c(O)cc(C(=O)O)c1c25)c43.
What is the InChIKey of 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is JFXOBIGHMQSQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O16S2/c25-9-1-5(21(27)28)13-6(22(29)30)2-10(26)16-18-12(42(38,39)40)4-8(24(33)34)14-7(23(31)32)3-11(41(35,36)37)17(20(14)18)15(9)19(13)16/h1-4,25-26H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40).
What are the key properties of 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid?
1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 620.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-7,12-disulfoperylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 154241331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).