3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid

C20H10O16S4 — CID 15933455

IUPAC3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
SMILESO=c1cc(S(=O)(=O)O)c2c3c(S(=O)(=O)O)cc(O)c4c(=O)cc(S(=O)(=O)O)c(c5c(S(=O)(=O)O)cc(O)c1c52)c43
InChIInChI=1S/C20H10O16S4/c21-5-1-9(37(25,26)27)15-16-10(38(28,29)30)3-7(23)14-8(24)4-12(40(34,35)36)18(20(14)16)17-11(39(31,32)33)2-6(22)13(5)19(15)17/h1-4,21,24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKeyGWSMAELMCJMPBX-UHFFFAOYSA-N
MW634.55 g/mol
LogP0.29
Rot. Bonds4

About 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid

3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid (PubChem CID 15933455) has the molecular formula C20H10O16S4 and a molecular weight of 634.55 g/mol. Its IUPAC name is 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid.

Molecular Properties

Compound Name3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
PubChem CID15933455
Molecular FormulaC20H10O16S4
Molecular Weight634.55 g/mol
Exact Mass633.89
IUPAC Name3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
SMILESO=c1cc(S(=O)(=O)O)c2c3c(S(=O)(=O)O)cc(O)c4c(=O)cc(S(=O)(=O)O)c(c5c(S(=O)(=O)O)cc(O)c1c52)c43
InChIInChI=1S/C20H10O16S4/c21-5-1-9(37(25,26)27)15-16-10(38(28,29)30)3-7(23)14-8(24)4-12(40(34,35)36)18(20(14)16)17-11(39(31,32)33)2-6(22)13(5)19(15)17/h1-4,21,24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKeyGWSMAELMCJMPBX-UHFFFAOYSA-N
XLogP0.29
TPSA292.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.55
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-Hydroxy-7-sulfo-2-naphthoic acid
CID 220302
Tetrasodium;3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonate
CID 44324909
3-Hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
3-Hydroxy-5-sulpho-2-naphthoic acid
CID 66585
C.I. Pigment Violet 6:1
CID 44144799
6-Hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
3,5-Dihydroxy-7-sulfo-2-naphthoic acid
CID 21679928
8-(8-Hydroxy-3,6-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid
CID 56618711
1-Hydroxypyrene-3,5,7-sulfonic acid
CID 87392802
8-(3-Hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid
CID 91602020
Aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate
CID 102057252
4-Hydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 13011059

Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid?
The IUPAC name of 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid (CID 15933455) is 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid.
What is the SMILES notation for 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid?
The canonical SMILES for 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid is O=c1cc(S(=O)(=O)O)c2c3c(S(=O)(=O)O)cc(O)c4c(=O)cc(S(=O)(=O)O)c(c5c(S(=O)(=O)O)cc(O)c1c52)c43.
What is the InChIKey of 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid?
The InChIKey is GWSMAELMCJMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O16S4/c21-5-1-9(37(25,26)27)15-16-10(38(28,29)30)3-7(23)14-8(24)4-12(40(34,35)36)18(20(14)16)17-11(39(31,32)33)2-6(22)13(5)19(15)17/h1-4,21,24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36).
What are the key properties of 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid?
3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid has a molecular weight of 634.55 g/mol, XLogP of 0.29, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid is sourced from PubChem (CID 15933455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).