2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid

C83H117F3O13S4 — CID 158052336

IUPAC2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.Cc1cc(OC(CCOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc(C(F)(F)F)c1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C32H39F3O4S.C24H36O3S.C15H24O3S.C12H18O3S/c1-20(2)25-17-28(21(3)4)31(29(18-25)22(5)6)40(36,37)38-14-13-30(24-11-9-8-10-12-24)39-27-16-23(7)15-26(19-27)32(33,34)35;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h8-12,15-22,30H,13-14H2,1-7H3;16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18);5-9H,1-4H3,(H,13,14,15)
InChIKeyFJQAUAIUWUCBQI-UHFFFAOYSA-N
MW1508.10 g/mol
LogP23.86
Rot. Bonds22

About 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid

2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 158052336) has the molecular formula C83H117F3O13S4 and a molecular weight of 1508.10 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
PubChem CID158052336
Molecular FormulaC83H117F3O13S4
Molecular Weight1508.10 g/mol
Exact Mass1506.73
IUPAC Name2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.Cc1cc(OC(CCOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc(C(F)(F)F)c1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C32H39F3O4S.C24H36O3S.C15H24O3S.C12H18O3S/c1-20(2)25-17-28(21(3)4)31(29(18-25)22(5)6)40(36,37)38-14-13-30(24-11-9-8-10-12-24)39-27-16-23(7)15-26(19-27)32(33,34)35;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h8-12,15-22,30H,13-14H2,1-7H3;16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18);5-9H,1-4H3,(H,13,14,15)
InChIKeyFJQAUAIUWUCBQI-UHFFFAOYSA-N
XLogP23.86
TPSA215.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.10
LogP ≤ 523.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 158052336) is 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.Cc1cc(OC(CCOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc(C(F)(F)F)c1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The InChIKey is FJQAUAIUWUCBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3O4S.C24H36O3S.C15H24O3S.C12H18O3S/c1-20(2)25-17-28(21(3)4)31(29(18-25)22(5)6)40(36,37)38-14-13-30(24-11-9-8-10-12-24)39-27-16-23(7)15-26(19-27)32(33,34)35;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h8-12,15-22,30H,13-14H2,1-7H3;16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18);5-9H,1-4H3,(H,13,14,15).
What are the key properties of 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 1508.10 g/mol, XLogP of 23.86, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 158052336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).