butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid

C102H167NO31S5 — CID 161421474

IUPACbutan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCC(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1.CCC(C)O.CCC(C)OC(C)=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)O)cc2)cc1.CCC(C)c1ccc(OCCCS(=O)(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCOC(=O)C(C)CC
InChIInChI=1S/C19H24O5S.C13H20O4S.C11H14O5S.C10H14O3S.C10H14O.C9H19NO4S.C9H18O2.2C6H12O2.C5H10O2.C4H10O/c1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16;1-3-8(2)11(12)16-9-4-6-10(7-5-9)17(13,14)15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-4-6-7-11-9(10)8(3)5-2;1-4-5(2)6(7)8-3;1-4-5(2)8-6(3)7;1-3-4(2)5(6)7;1-3-4(2)5/h5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,13,14,15);4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3;7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);8H,4-7H2,1-3H3;2*5H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7);4-5H,3H2,1-2H3
InChIKeyVWUHTRYMWVSEST-UHFFFAOYSA-N
MW2063.77 g/mol
LogP22.03
Rot. Bonds42

About butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid

butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid (PubChem CID 161421474) has the molecular formula C102H167NO31S5 and a molecular weight of 2063.77 g/mol. Its IUPAC name is butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namebutan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid
PubChem CID161421474
Molecular FormulaC102H167NO31S5
Molecular Weight2063.77 g/mol
Exact Mass2062.01
IUPAC Namebutan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCC(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1.CCC(C)O.CCC(C)OC(C)=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)O)cc2)cc1.CCC(C)c1ccc(OCCCS(=O)(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCOC(=O)C(C)CC
InChIInChI=1S/C19H24O5S.C13H20O4S.C11H14O5S.C10H14O3S.C10H14O.C9H19NO4S.C9H18O2.2C6H12O2.C5H10O2.C4H10O/c1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16;1-3-8(2)11(12)16-9-4-6-10(7-5-9)17(13,14)15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-4-6-7-11-9(10)8(3)5-2;1-4-5(2)6(7)8-3;1-4-5(2)8-6(3)7;1-3-4(2)5(6)7;1-3-4(2)5/h5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,13,14,15);4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3;7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);8H,4-7H2,1-3H3;2*5H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7);4-5H,3H2,1-2H3
InChIKeyVWUHTRYMWVSEST-UHFFFAOYSA-N
XLogP22.03
TPSA511.60 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002063.77
LogP ≤ 522.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid?
The IUPAC name of butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid (CID 161421474) is butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid?
The canonical SMILES for butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid is CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCC(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1.CCC(C)O.CCC(C)OC(C)=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)O)cc2)cc1.CCC(C)c1ccc(OCCCS(=O)(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCOC(=O)C(C)CC.
What is the InChIKey of butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid?
The InChIKey is VWUHTRYMWVSEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S.C13H20O4S.C11H14O5S.C10H14O3S.C10H14O.C9H19NO4S.C9H18O2.2C6H12O2.C5H10O2.C4H10O/c1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16;1-3-8(2)11(12)16-9-4-6-10(7-5-9)17(13,14)15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-4-6-7-11-9(10)8(3)5-2;1-4-5(2)6(7)8-3;1-4-5(2)8-6(3)7;1-3-4(2)5(6)7;1-3-4(2)5/h5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,13,14,15);4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3;7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);8H,4-7H2,1-3H3;2*5H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7);4-5H,3H2,1-2H3.
What are the key properties of butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid?
butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid has a molecular weight of 2063.77 g/mol, XLogP of 22.03, 42 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;butan-2-yl acetate;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)propane-1-sulfonic acid;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonic acid;butyl 2-methylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxy)benzenesulfonic acid;methyl 2-methylbutanoate;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 161421474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).