4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate

C200H375Cl2NO66P4S2 — CID 161374604

About 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate

4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate (PubChem CID 161374604) has the molecular formula C200H375Cl2NO66P4S2 and a molecular weight of 4109.08 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate
• PubChem CID: 161374604
• Molecular Formula: C200H375Cl2NO66P4S2
• Molecular Weight: 4109.08 g/mol
• Exact Mass: 4105.38
• IUPAC Name: 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCC(C)OP(=O)(O)O.CCC(C)(C)C(=O)OCC(CCl)OP(=O)(O)O.CCC(C)(C)C(=O)OCC(CCl)OP(=O)(O)O.CCC(C)(C)C(=O)OCCOC(=O)CCCCCO.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC
• InChI: InChI=1S/3C28H52O6.2C24H44O6.C14H26O5.C10H14O3S.2C9H18ClO6P.C9H19NO4S.C9H19O6P.C8H17O6P/c3*1-5-7-8-9-10-11-12-13-14-17-22-32-25(29)20-16-15-18-23-33-26(30)21-19-24-34-27(31)28(3,4)6-2;1-6-9-14-20(7-2)19-30-22(26)15-11-10-12-17-28-21(25)16-13-18-29-23(27)24(4,5)8-3;1-5-7-8-9-10-13-18-28-21(25)16-12-11-14-19-29-22(26)17-15-20-30-23(27)24(3,4)6-2;1-4-14(2,3)13(17)19-11-10-18-12(16)8-6-5-7-9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-4-9(2,3)8(11)15-6-7(5-10)16-17(12,13)14;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-5-9(3,4)8(10)14-6-7(2)15-16(11,12)13;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h3*5-24H2,1-4H3;20H,6-19H2,1-5H3;5-20H2,1-4H3;15H,4-11H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);2*7H,4-6H2,1-3H3,(H2,12,13,14);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);7H,5-6H2,1-4H3,(H2,11,12,13);4-6H2,1-3H3,(H2,10,11,12)
• InChIKey: VQXGWZPOWKQMTR-UHFFFAOYSA-N
• XLogP: 44.53
• TPSA: 977.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 56
• Rotatable Bonds: 150
• Heavy Atoms: 275
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4109.08
LogP ≤ 5	44.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate (CID 161374604) is 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)OP(=O)(O)O.CCC(C)(C)C(=O)OCC(CCl)OP(=O)(O)O.CCC(C)(C)C(=O)OCC(CCl)OP(=O)(O)O.CCC(C)(C)C(=O)OCCOC(=O)CCCCCO.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.CCCCCCCCOC(=O)CCCCCOC(=O)CCCOC(=O)C(C)(C)CC.

What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate?

The InChIKey is VQXGWZPOWKQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H52O6.2C24H44O6.C14H26O5.C10H14O3S.2C9H18ClO6P.C9H19NO4S.C9H19O6P.C8H17O6P/c3*1-5-7-8-9-10-11-12-13-14-17-22-32-25(29)20-16-15-18-23-33-26(30)21-19-24-34-27(31)28(3,4)6-2;1-6-9-14-20(7-2)19-30-22(26)15-11-10-12-17-28-21(25)16-13-18-29-23(27)24(4,5)8-3;1-5-7-8-9-10-13-18-28-21(25)16-12-11-14-19-29-22(26)17-15-20-30-23(27)24(3,4)6-2;1-4-14(2,3)13(17)19-11-10-18-12(16)8-6-5-7-9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-4-9(2,3)8(11)15-6-7(5-10)16-17(12,13)14;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-5-9(3,4)8(10)14-6-7(2)15-16(11,12)13;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h3*5-24H2,1-4H3;20H,6-19H2,1-5H3;5-20H2,1-4H3;15H,4-11H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);2*7H,4-6H2,1-3H3,(H2,12,13,14);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);7H,5-6H2,1-4H3,(H2,11,12,13);4-6H2,1-3H3,(H2,10,11,12).

What are the key properties of 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate?

4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate has a molecular weight of 4109.08 g/mol, XLogP of 44.53, 150 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonic acid;bis((3-chloro-2-phosphonooxypropyl) 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-hydroxyhexanoate;tris(dodecyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate);2-ethylhexyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octyl 6-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]hexanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate;2-phosphonooxypropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161374604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).