4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate

C112H78O45S10-10 — CID 158591547

About 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate

4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate (PubChem CID 158591547) has the molecular formula C112H78O45S10-10 and a molecular weight of 2464.48 g/mol. Its IUPAC name is 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate
• PubChem CID: 158591547
• Molecular Formula: C112H78O45S10-10
• Molecular Weight: 2464.48 g/mol
• Exact Mass: 2462.11
• IUPAC Name: 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate
• SMILES: C.C.CC(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12.CC(=O)Oc1ccc2cc(S(=O)(=O)[O-])ccc2c1.O=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O.O=C1OC(=O)c2ccc(S(=O)(=O)[O-])c3cccc1c23.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=S(=O)([O-])c1ccc(O)c2ccccc12.O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1.O=S(=O)([O-])c1ccc2cc(O)ccc2c1.O=S(=O)([O-])c1ccc2ccccc2c1.O=S(=O)([O-])c1cccc2ccccc12
• InChI: InChI=1S/C14H8O5S.C12H6O6S.2C12H10O5S.C10H8O5S.C10H6O5S.2C10H8O4S.2C10H8O3S.2CH4/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;1-8(13)17-11-4-2-10-7-12(18(14,15)16)5-3-9(10)6-11;1-8(13)17-11-6-7-12(18(14,15)16)10-5-3-2-4-9(10)11;11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12;11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;;/h1-7H,(H,17,18,19);1-5H,(H,15,16,17);2*2-7H,1H3,(H,14,15,16);1-5,11-12H,(H,13,14,15);1-5H,(H,13,14,15);2*1-6,11H,(H,12,13,14);2*1-7H,(H,11,12,13);2*1H4/p-10
• InChIKey: HUMSGRQHQVNAJL-UHFFFAOYSA-D
• XLogP: 14.91
• TPSA: 817.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 12
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2464.48
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate?

The IUPAC name of 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate (CID 158591547) is 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate.

What is the SMILES notation for 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate?

The canonical SMILES for 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate is C.C.CC(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12.CC(=O)Oc1ccc2cc(S(=O)(=O)[O-])ccc2c1.O=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O.O=C1OC(=O)c2ccc(S(=O)(=O)[O-])c3cccc1c23.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=S(=O)([O-])c1ccc(O)c2ccccc12.O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1.O=S(=O)([O-])c1ccc2cc(O)ccc2c1.O=S(=O)([O-])c1ccc2ccccc2c1.O=S(=O)([O-])c1cccc2ccccc12.

What is the InChIKey of 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate?

The InChIKey is HUMSGRQHQVNAJL-UHFFFAOYSA-D. The full InChI is InChI=1S/C14H8O5S.C12H6O6S.2C12H10O5S.C10H8O5S.C10H6O5S.2C10H8O4S.2C10H8O3S.2CH4/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;1-8(13)17-11-4-2-10-7-12(18(14,15)16)5-3-9(10)6-11;1-8(13)17-11-6-7-12(18(14,15)16)10-5-3-2-4-9(10)11;11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12;11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;;/h1-7H,(H,17,18,19);1-5H,(H,15,16,17);2*2-7H,1H3,(H,14,15,16);1-5,11-12H,(H,13,14,15);1-5H,(H,13,14,15);2*1-6,11H,(H,12,13,14);2*1-7H,(H,11,12,13);2*1H4/p-10.

What are the key properties of 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate?

4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate has a molecular weight of 2464.48 g/mol, XLogP of 14.91, 12 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;6,7-dihydroxynaphthalene-2-sulfonate;9,10-dioxoanthracene-2-sulfonate;3,4-dioxonaphthalene-1-sulfonate;2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonate;4-hydroxynaphthalene-1-sulfonate;6-hydroxynaphthalene-2-sulfonate;methane;naphthalene-1-sulfonate;naphthalene-2-sulfonate is sourced from PubChem (CID 158591547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).