2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate

C90H135F5N6O30S6-6 — CID 158657689

IUPAC2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].C=CC(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].CC(C)(C)c1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)[O-])cc1.CCC(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].Cc1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)[O-])cc1.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H31NO5S.C17H25NO5S.C16H18F5NO5S.C13H23NO5S.C12H23NO5S.C12H21NO5S/c1-20(2,3)16-11-9-15(10-12-16)19(22)26-18(14-27(23,24)25)13-21-17-7-5-4-6-8-17;1-13-7-9-14(10-8-13)17(19)23-16(12-24(20,21)22)11-18-15-5-3-2-4-6-15;17-11-10(12(18)14(20)15(21)13(11)19)16(23)27-9(7-28(24,25)26)6-22-8-4-2-1-3-5-8;1-10(2)13(15)19-12(9-20(16,17)18)8-14-11-6-4-3-5-7-11;2*1-2-12(14)18-11(9-19(15,16)17)8-13-10-6-4-3-5-7-10/h9-12,17-18,21H,4-8,13-14H2,1-3H3,(H,23,24,25);7-10,15-16,18H,2-6,11-12H2,1H3,(H,20,21,22);8-9,22H,1-7H2,(H,24,25,26);11-12,14H,1,3-9H2,2H3,(H,16,17,18);10-11,13H,2-9H2,1H3,(H,15,16,17);2,10-11,13H,1,3-9H2,(H,15,16,17)/p-6
InChIKeyICIRXIPXGVRUFP-UHFFFAOYSA-H
MW2068.47 g/mol
LogP9.61
Rot. Bonds42

About 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate

2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate (PubChem CID 158657689) has the molecular formula C90H135F5N6O30S6-6 and a molecular weight of 2068.47 g/mol. Its IUPAC name is 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate.

Molecular Properties

Compound Name2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate
PubChem CID158657689
Molecular FormulaC90H135F5N6O30S6-6
Molecular Weight2068.47 g/mol
Exact Mass2066.75
IUPAC Name2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].C=CC(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].CC(C)(C)c1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)[O-])cc1.CCC(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].Cc1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)[O-])cc1.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H31NO5S.C17H25NO5S.C16H18F5NO5S.C13H23NO5S.C12H23NO5S.C12H21NO5S/c1-20(2,3)16-11-9-15(10-12-16)19(22)26-18(14-27(23,24)25)13-21-17-7-5-4-6-8-17;1-13-7-9-14(10-8-13)17(19)23-16(12-24(20,21)22)11-18-15-5-3-2-4-6-15;17-11-10(12(18)14(20)15(21)13(11)19)16(23)27-9(7-28(24,25)26)6-22-8-4-2-1-3-5-8;1-10(2)13(15)19-12(9-20(16,17)18)8-14-11-6-4-3-5-7-11;2*1-2-12(14)18-11(9-19(15,16)17)8-13-10-6-4-3-5-7-10/h9-12,17-18,21H,4-8,13-14H2,1-3H3,(H,23,24,25);7-10,15-16,18H,2-6,11-12H2,1H3,(H,20,21,22);8-9,22H,1-7H2,(H,24,25,26);11-12,14H,1,3-9H2,2H3,(H,16,17,18);10-11,13H,2-9H2,1H3,(H,15,16,17);2,10-11,13H,1,3-9H2,(H,15,16,17)/p-6
InChIKeyICIRXIPXGVRUFP-UHFFFAOYSA-H
XLogP9.61
TPSA573.18 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002068.47
LogP ≤ 59.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate?
The IUPAC name of 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate (CID 158657689) is 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate.
What is the SMILES notation for 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate?
The canonical SMILES for 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate is C=C(C)C(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].C=CC(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].CC(C)(C)c1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)[O-])cc1.CCC(=O)OC(CNC1CCCCC1)CS(=O)(=O)[O-].Cc1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)[O-])cc1.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate?
The InChIKey is ICIRXIPXGVRUFP-UHFFFAOYSA-H. The full InChI is InChI=1S/C20H31NO5S.C17H25NO5S.C16H18F5NO5S.C13H23NO5S.C12H23NO5S.C12H21NO5S/c1-20(2,3)16-11-9-15(10-12-16)19(22)26-18(14-27(23,24)25)13-21-17-7-5-4-6-8-17;1-13-7-9-14(10-8-13)17(19)23-16(12-24(20,21)22)11-18-15-5-3-2-4-6-15;17-11-10(12(18)14(20)15(21)13(11)19)16(23)27-9(7-28(24,25)26)6-22-8-4-2-1-3-5-8;1-10(2)13(15)19-12(9-20(16,17)18)8-14-11-6-4-3-5-7-11;2*1-2-12(14)18-11(9-19(15,16)17)8-13-10-6-4-3-5-7-10/h9-12,17-18,21H,4-8,13-14H2,1-3H3,(H,23,24,25);7-10,15-16,18H,2-6,11-12H2,1H3,(H,20,21,22);8-9,22H,1-7H2,(H,24,25,26);11-12,14H,1,3-9H2,2H3,(H,16,17,18);10-11,13H,2-9H2,1H3,(H,15,16,17);2,10-11,13H,1,3-9H2,(H,15,16,17)/p-6.
What are the key properties of 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate?
2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate has a molecular weight of 2068.47 g/mol, XLogP of 9.61, 42 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzoyl)oxy-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(4-methylbenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;3-(cyclohexylamino)-2-propanoyloxypropane-1-sulfonate;3-(cyclohexylamino)-2-prop-2-enoyloxypropane-1-sulfonate is sourced from PubChem (CID 158657689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).