6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid

C19H12O8S2 — CID 54242621

IUPAC6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid
SMILESC=CC(=O)c1c(S(=O)(=O)O)c2ccc3ccc(O)c4ccc(c1S(=O)(=O)O)c2c34
InChIInChI=1S/C19H12O8S2/c1-2-13(20)17-18(28(22,23)24)11-5-3-9-4-8-14(21)10-6-7-12(16(11)15(9)10)19(17)29(25,26)27/h2-8,21H,1H2,(H,22,23,24)(H,25,26,27)
InChIKeyQRBMDZWLSUNUNK-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.15
Rot. Bonds4

About 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid

6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid (PubChem CID 54242621) has the molecular formula C19H12O8S2 and a molecular weight of 432.43 g/mol. Its IUPAC name is 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid
PubChem CID54242621
Molecular FormulaC19H12O8S2
Molecular Weight432.43 g/mol
Exact Mass432.00
IUPAC Name6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid
SMILESC=CC(=O)c1c(S(=O)(=O)O)c2ccc3ccc(O)c4ccc(c1S(=O)(=O)O)c2c34
InChIInChI=1S/C19H12O8S2/c1-2-13(20)17-18(28(22,23)24)11-5-3-9-4-8-14(21)10-6-7-12(16(11)15(9)10)19(17)29(25,26)27/h2-8,21H,1H2,(H,22,23,24)(H,25,26,27)
InChIKeyQRBMDZWLSUNUNK-UHFFFAOYSA-N
XLogP3.15
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

Pyranine
CID 61388
D&C Green No. 8 free acid
CID 61389
8-Hydroxypyrene-1,3,6-trisulfonate
CID 4254851
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
Tetrasodium;3,9-dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonate
CID 44324909
3-Hydroxy-5,8,10-pyrenetrisulfonic acid
CID 21872910
Trisodium 3-hydroxy-5,8,10-pyrenetrisulfonate
CID 129649927
2-Naphthalenecarboxylic acid, 1-hydroxy-4,7-disulfo-
CID 5250962
3-Hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
1-Hydroxyanthraquinone-5-sulfonic acid
CID 152630

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid?
The IUPAC name of 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid (CID 54242621) is 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid.
What is the SMILES notation for 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid?
The canonical SMILES for 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid is C=CC(=O)c1c(S(=O)(=O)O)c2ccc3ccc(O)c4ccc(c1S(=O)(=O)O)c2c34.
What is the InChIKey of 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid?
The InChIKey is QRBMDZWLSUNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O8S2/c1-2-13(20)17-18(28(22,23)24)11-5-3-9-4-8-14(21)10-6-7-12(16(11)15(9)10)19(17)29(25,26)27/h2-8,21H,1H2,(H,22,23,24)(H,25,26,27).
What are the key properties of 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid?
6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid has a molecular weight of 432.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid is sourced from PubChem (CID 54242621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).