4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane

C90H147O36S6-3 — CID 162258006

About 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane

4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane (PubChem CID 162258006) has the molecular formula C90H147O36S6-3 and a molecular weight of 1997.53 g/mol. Its IUPAC name is 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane
• PubChem CID: 162258006
• Molecular Formula: C90H147O36S6-3
• Molecular Weight: 1997.53 g/mol
• Exact Mass: 1995.80
• IUPAC Name: 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane
• SMILES: C.C.C.CCC(C)c1c(C)c(OC)c(S(=O)(=O)[O-])c(OC)c1O.CCC(C)c1c(O)c(C)c(S(=O)(=O)[O-])c(OC)c1OC.CCCc1c(O)c(C(C)CC)c(OC)c(OC)c1S(=O)(=O)[O-].CCCc1c(OC)c(S(=O)(=O)[O-])c(OC)c(O)c1C(C)CC.CCc1c(O)c(C(C)CC)c(OC)c(OC)c1S(=O)(=O)[O-].CCc1c(OC)c(S(=O)(=O)[O-])c(OC)c(O)c1C(C)CC.[CH3+].[CH3+].[CH3+]
• InChI: InChI=1S/2C15H24O6S.2C14H22O6S.2C13H20O6S.3CH4.3CH3/c1-6-8-10-12(16)11(9(3)7-2)13(20-4)14(21-5)15(10)22(17,18)19;1-6-8-10-11(9(3)7-2)12(16)14(21-5)15(13(10)20-4)22(17,18)19;1-6-8(3)10-11(15)9(7-2)14(21(16,17)18)13(20-5)12(10)19-4;1-6-8(3)10-9(7-2)12(19-4)14(21(16,17)18)13(20-5)11(10)15;1-6-7(2)9-10(14)8(3)13(20(15,16)17)12(19-5)11(9)18-4;1-6-7(2)9-8(3)11(18-4)13(20(15,16)17)12(19-5)10(9)14;;;;;;/h2*9,16H,6-8H2,1-5H3,(H,17,18,19);2*8,15H,6-7H2,1-5H3,(H,16,17,18);2*7,14H,6H2,1-5H3,(H,15,16,17);3*1H4;3*1H3/q;;;;;;;;;3*+1/p-6
• InChIKey: ZYVVEHSDCRFQTQ-UHFFFAOYSA-H
• XLogP: 17.87
• TPSA: 575.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1997.53
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane?

The IUPAC name of 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane (CID 162258006) is 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane.

What is the SMILES notation for 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane?

The canonical SMILES for 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane is C.C.C.CCC(C)c1c(C)c(OC)c(S(=O)(=O)[O-])c(OC)c1O.CCC(C)c1c(O)c(C)c(S(=O)(=O)[O-])c(OC)c1OC.CCCc1c(O)c(C(C)CC)c(OC)c(OC)c1S(=O)(=O)[O-].CCCc1c(OC)c(S(=O)(=O)[O-])c(OC)c(O)c1C(C)CC.CCc1c(O)c(C(C)CC)c(OC)c(OC)c1S(=O)(=O)[O-].CCc1c(OC)c(S(=O)(=O)[O-])c(OC)c(O)c1C(C)CC.[CH3+].[CH3+].[CH3+].

What is the InChIKey of 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane?

The InChIKey is ZYVVEHSDCRFQTQ-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H24O6S.2C14H22O6S.2C13H20O6S.3CH4.3CH3/c1-6-8-10-12(16)11(9(3)7-2)13(20-4)14(21-5)15(10)22(17,18)19;1-6-8-10-11(9(3)7-2)12(16)14(21-5)15(13(10)20-4)22(17,18)19;1-6-8(3)10-11(15)9(7-2)14(21(16,17)18)13(20-5)12(10)19-4;1-6-8(3)10-9(7-2)12(19-4)14(21(16,17)18)13(20-5)11(10)15;1-6-7(2)9-10(14)8(3)13(20(15,16)17)12(19-5)11(9)18-4;1-6-7(2)9-8(3)11(18-4)13(20(15,16)17)12(19-5)10(9)14;;;;;;/h2*9,16H,6-8H2,1-5H3,(H,17,18,19);2*8,15H,6-7H2,1-5H3,(H,16,17,18);2*7,14H,6H2,1-5H3,(H,15,16,17);3*1H4;3*1H3/q;;;;;;;;;3*+1/p-6.

What are the key properties of 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane?

4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane has a molecular weight of 1997.53 g/mol, XLogP of 17.87, 36 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane is sourced from PubChem (CID 162258006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).