6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid

C20H14O9S2 — CID 59734837

IUPAC6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1cc(O)c2ccc3c(OS(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C20H14O9S2/c1-9(2)20(22)28-15-7-14(21)10-3-4-12-16(29-30(23)24)8-17(31(25,26)27)13-6-5-11(15)18(10)19(12)13/h3-8,21H,1H2,2H3,(H,23,24)(H,25,26,27)
InChIKeyCWNQEBBBLDPPFA-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.53
Rot. Bonds5

About 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid

6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid (PubChem CID 59734837) has the molecular formula C20H14O9S2 and a molecular weight of 462.46 g/mol. Its IUPAC name is 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid
PubChem CID59734837
Molecular FormulaC20H14O9S2
Molecular Weight462.46 g/mol
Exact Mass462.01
IUPAC Name6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1cc(O)c2ccc3c(OS(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C20H14O9S2/c1-9(2)20(22)28-15-7-14(21)10-3-4-12-16(29-30(23)24)8-17(31(25,26)27)13-6-5-11(15)18(10)19(12)13/h3-8,21H,1H2,2H3,(H,23,24)(H,25,26,27)
InChIKeyCWNQEBBBLDPPFA-UHFFFAOYSA-N
XLogP3.53
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate
CID 167712648
6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
8-propanoyloxypyrene-1,3,6-trisulfonic acid
CID 102160903
3-acetyloxypyrene-1-sulfonic acid
CID 121321398
CID 86743193
CID 86743193
CID 87275188
CID 87275188
[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
3-hydroxy-6-methylsulfonyl-8-sulfopyrene-1-sulfinate
CID 170246456
CID 131866208
CID 131866208
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid (CID 59734837) is 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid is C=C(C)C(=O)Oc1cc(O)c2ccc3c(OS(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.
What is the InChIKey of 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid?
The InChIKey is CWNQEBBBLDPPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O9S2/c1-9(2)20(22)28-15-7-14(21)10-3-4-12-16(29-30(23)24)8-17(31(25,26)27)13-6-5-11(15)18(10)19(12)13/h3-8,21H,1H2,2H3,(H,23,24)(H,25,26,27).
What are the key properties of 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid?
6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid has a molecular weight of 462.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-(2-methylprop-2-enoyloxy)-3-sulfinooxypyrene-1-sulfonic acid is sourced from PubChem (CID 59734837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).