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

C90H144O36S6 — CID 159256130

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

3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium (PubChem CID 159256130) has the molecular formula C90H144O36S6 and a molecular weight of 1994.51 g/mol. Its IUPAC name is 3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium.

Molecular Properties

• Compound Name: 3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium
• PubChem CID: 159256130
• Molecular Formula: C90H144O36S6
• Molecular Weight: 1994.51 g/mol
• Exact Mass: 1992.78
• IUPAC Name: 3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium
• SMILES: CCC(C)c1c(O)c(S(=O)(=O)[O-])c(C)c(OC)c1OC.CCC(C)c1c(O)c(S(=O)(=O)[O-])c(OC)c(C)c1OC.CCCc1c(OC)c(C(C)CC)c(O)c(S(=O)(=O)[O-])c1OC.CCCc1c(OC)c(OC)c(C(C)CC)c(O)c1S(=O)(=O)[O-].CCc1c(OC)c(C(C)CC)c(O)c(S(=O)(=O)[O-])c1OC.CCc1c(OC)c(OC)c(C(C)CC)c(O)c1S(=O)(=O)[O-].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+]
• InChI: InChI=1S/2C15H24O6S.2C14H22O6S.2C13H20O6S.6CH3/c1-6-8-10-13(20-4)14(21-5)11(9(3)7-2)12(16)15(10)22(17,18)19;1-6-8-10-13(20-4)11(9(3)7-2)12(16)15(14(10)21-5)22(17,18)19;1-6-8(3)10-11(15)14(21(16,17)18)9(7-2)12(19-4)13(10)20-5;1-6-8(3)10-11(15)14(21(16,17)18)13(20-5)9(7-2)12(10)19-4;1-6-7(2)9-10(14)13(20(15,16)17)8(3)11(18-4)12(9)19-5;1-6-7(2)9-10(14)13(20(15,16)17)12(19-5)8(3)11(9)18-4;;;;;;/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);6*1H3/q;;;;;;6*+1/p-6
• InChIKey: KVXNKXLMTLORCI-UHFFFAOYSA-H
• XLogP: 17.31
• 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	1994.51
LogP ≤ 5	17.31
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 3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium?

The IUPAC name of 3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium (CID 159256130) is 3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium.

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

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

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

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

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

3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium has a molecular weight of 1994.51 g/mol, XLogP of 17.31, 36 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium is sourced from PubChem (CID 159256130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).