4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C106H158F6N2O41S10-8 — CID 157375691

About 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 157375691) has the molecular formula C106H158F6N2O41S10-8 and a molecular weight of 2551.06 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
• PubChem CID: 157375691
• Molecular Formula: C106H158F6N2O41S10-8
• Molecular Weight: 2551.06 g/mol
• Exact Mass: 2548.75
• IUPAC Name: 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
• SMILES: CCC(C)(C)C(=O)OCCCCCCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])c2ccccc12.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCCS(=O)(=O)[O-].CCC(C)(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C19H24O6S.C16H21F3NO7S2.C15H22O6S.C14H28O5S.C12H15F3NO4S2.C12H24O5S.C10H14O3S.C8H16O5S/c1-4-19(2,3)18(20)25-13-7-12-24-16-10-11-17(26(21,22)23)15-9-6-5-8-14(15)16;1-4-15(2,3)14(21)27-11-5-10-26-12-6-8-13(9-7-12)28(22,23)20-29(24,25)16(17,18)19;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-14(2,3)13(15)19-11-9-7-5-6-8-10-12-20(16,17)18;1-4-11(2,3)9-5-7-10(8-6-9)21(17,18)16-22(19,20)12(13,14)15;1-4-12(2,3)11(13)17-9-7-5-6-8-10-18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h5-6,8-11H,4,7,12-13H2,1-3H3,(H,21,22,23);6-9H,4-5,10-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);4-12H2,1-3H3,(H,16,17,18);5-8H,4H2,1-3H3;4-10H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);4-6H2,1-3H3,(H,10,11,12)/q;-1;;;-1;;;/p-6
• InChIKey: BKHMNCYRNZLZCV-UHFFFAOYSA-H
• XLogP: 20.00
• TPSA: 693.45 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 59
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.06
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

The IUPAC name of 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 157375691) is 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

The canonical SMILES for 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(=O)OCCCCCCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])c2ccccc12.CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCCS(=O)(=O)[O-].CCC(C)(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

The InChIKey is BKHMNCYRNZLZCV-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H24O6S.C16H21F3NO7S2.C15H22O6S.C14H28O5S.C12H15F3NO4S2.C12H24O5S.C10H14O3S.C8H16O5S/c1-4-19(2,3)18(20)25-13-7-12-24-16-10-11-17(26(21,22)23)15-9-6-5-8-14(15)16;1-4-15(2,3)14(21)27-11-5-10-26-12-6-8-13(9-7-12)28(22,23)20-29(24,25)16(17,18)19;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-14(2,3)13(15)19-11-9-7-5-6-8-10-12-20(16,17)18;1-4-11(2,3)9-5-7-10(8-6-9)21(17,18)16-22(19,20)12(13,14)15;1-4-12(2,3)11(13)17-9-7-5-6-8-10-18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h5-6,8-11H,4,7,12-13H2,1-3H3,(H,21,22,23);6-9H,4-5,10-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);4-12H2,1-3H3,(H,16,17,18);5-8H,4H2,1-3H3;4-10H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);4-6H2,1-3H3,(H,10,11,12)/q;-1;;;-1;;;/p-6.

What are the key properties of 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 2551.06 g/mol, XLogP of 20.00, 59 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 157375691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).