(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate

C49H66F8O16S4 — CID 157319547

IUPAC(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCC(C)(O)CCOS(=O)(=O)c1ccccc1C(F)(F)F.COC(C)(C)CCOS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.COC(C)(C)CCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1
InChIInChI=1S/C13H20O4S.C12H13F5O4S.C12H15F3O4S.C12H18O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-13(2,3)16-4;1-12(2,20-3)4-5-21-22(18,19)11-9(16)7(14)6(13)8(15)10(11)17;1-11(2,16)7-8-19-20(17,18)10-6-4-3-5-9(10)12(13,14)15;1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h5-8H,9-10H2,1-4H3;4-5H2,1-3H3;3-6,16H,7-8H2,1-2H3;4-7,13H,8-9H2,1-3H3
InChIKeyBDZPQAMVBUOKNT-UHFFFAOYSA-N
MW1191.30 g/mol
LogP9.85
Rot. Bonds22

About (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate

(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 157319547) has the molecular formula C49H66F8O16S4 and a molecular weight of 1191.30 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID157319547
Molecular FormulaC49H66F8O16S4
Molecular Weight1191.30 g/mol
Exact Mass1190.31
IUPAC Name(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCC(C)(O)CCOS(=O)(=O)c1ccccc1C(F)(F)F.COC(C)(C)CCOS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.COC(C)(C)CCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1
InChIInChI=1S/C13H20O4S.C12H13F5O4S.C12H15F3O4S.C12H18O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-13(2,3)16-4;1-12(2,20-3)4-5-21-22(18,19)11-9(16)7(14)6(13)8(15)10(11)17;1-11(2,16)7-8-19-20(17,18)10-6-4-3-5-9(10)12(13,14)15;1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h5-8H,9-10H2,1-4H3;4-5H2,1-3H3;3-6,16H,7-8H2,1-2H3;4-7,13H,8-9H2,1-3H3
InChIKeyBDZPQAMVBUOKNT-UHFFFAOYSA-N
XLogP9.85
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.30
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate (CID 157319547) is (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate is CC(C)(O)CCOS(=O)(=O)c1ccccc1C(F)(F)F.COC(C)(C)CCOS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.COC(C)(C)CCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1.
What is the InChIKey of (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is BDZPQAMVBUOKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S.C12H13F5O4S.C12H15F3O4S.C12H18O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-13(2,3)16-4;1-12(2,20-3)4-5-21-22(18,19)11-9(16)7(14)6(13)8(15)10(11)17;1-11(2,16)7-8-19-20(17,18)10-6-4-3-5-9(10)12(13,14)15;1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h5-8H,9-10H2,1-4H3;4-5H2,1-3H3;3-6,16H,7-8H2,1-2H3;4-7,13H,8-9H2,1-3H3.
What are the key properties of (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 1191.30 g/mol, XLogP of 9.85, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-hydroxy-3-methylbutyl) 2-(trifluoromethyl)benzenesulfonate;(3-methoxy-3-methylbutyl) 4-methylbenzenesulfonate;(3-methoxy-3-methylbutyl) 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 157319547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).