1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid

C24H12O12S — CID 12714697

IUPAC1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc(S(=O)(=O)O)c(c5c(O)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H12O12S/c25-13-5-11(23(30)31)15-9(21(26)27)3-1-7-8-2-4-10(22(28)29)16-12(24(32)33)6-14(37(34,35)36)20(18(8)16)19(13)17(7)15/h1-6,25H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyKKCFMTRAIGEINQ-UHFFFAOYSA-N
MW524.42 g/mol
LogP3.48
Rot. Bonds5

About 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid

1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid (PubChem CID 12714697) has the molecular formula C24H12O12S and a molecular weight of 524.42 g/mol. Its IUPAC name is 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid
PubChem CID12714697
Molecular FormulaC24H12O12S
Molecular Weight524.42 g/mol
Exact Mass524.00
IUPAC Name1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc(S(=O)(=O)O)c(c5c(O)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H12O12S/c25-13-5-11(23(30)31)15-9(21(26)27)3-1-7-8-2-4-10(22(28)29)16-12(24(32)33)6-14(37(34,35)36)20(18(8)16)19(13)17(7)15/h1-6,25H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyKKCFMTRAIGEINQ-UHFFFAOYSA-N
XLogP3.48
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 53.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

2-Naphthalenecarboxylic acid, 3-hydroxy-7-sulfo-
CID 220302
3-Hydroxy-5-sulpho-2-naphthoic acid
CID 66585
3,9-Dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
CID 15933455
3-Hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
6-Hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
1,7-Dihydroxy-4-sulfo-2-naphthoic acid
CID 21679925
4-(4-Fluorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434642
Sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
CID 126456623
6-Naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid
CID 91023740
Sodium 3-hydroxy-7-sulphonato-2-naphthoic acid trihydrate
CID 129686541
6,12-Disulfoperylenetetra-carboxylic acid
CID 129772799
CGH7-05A 1-naphthyl-SO3-C6H3(2-Me)(4-COOH) CH7-04 from Acetone/Hexanes
CID 168350102

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid (CID 12714697) is 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid is O=C(O)c1ccc2c3ccc(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-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is KKCFMTRAIGEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O12S/c25-13-5-11(23(30)31)15-9(21(26)27)3-1-7-8-2-4-10(22(28)29)16-12(24(32)33)6-14(37(34,35)36)20(18(8)16)19(13)17(7)15/h1-6,25H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35,36).
What are the key properties of 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid?
1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 524.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-12-sulfoperylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 12714697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).