3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid

C68H88F6O20S6 — CID 167540968

IUPAC3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)ccc1C(C)(C)C.CC(C)(C)c1ccc(S(=O)(=O)O)c(C(F)(F)F)c1.CC(C)(C)c1ccc(S(=O)(=O)O)c2ccoc12.Cc1cc(C(C)(C)C)cc(F)c1S(=O)(=O)O.Cc1cc(S(=O)(=O)O)c(F)cc1C(C)(C)C.Cc1cc(S(=O)(=O)O)c(F)cc1C(C)(C)C
InChIInChI=1S/C12H14O4S.C12H16O4S.C11H13F3O3S.3C11H15FO3S/c1-12(2,3)9-4-5-10(17(13,14)15)8-6-7-16-11(8)9;1-8(13)10-7-9(17(14,15)16)5-6-11(10)12(2,3)4;1-10(2,3)7-4-5-9(18(15,16)17)8(6-7)11(12,13)14;2*1-7-5-10(16(13,14)15)9(12)6-8(7)11(2,3)4;1-7-5-8(11(2,3)4)6-9(12)10(7)16(13,14)15/h4-7H,1-3H3,(H,13,14,15);5-7H,1-4H3,(H,14,15,16);4-6H,1-3H3,(H,15,16,17);3*5-6H,1-4H3,(H,13,14,15)
InChIKeyBEMCJKSNIFDTFI-UHFFFAOYSA-N
MW1531.82 g/mol
LogP16.69
Rot. Bonds7

About 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid

3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 167540968) has the molecular formula C68H88F6O20S6 and a molecular weight of 1531.82 g/mol. Its IUPAC name is 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid
PubChem CID167540968
Molecular FormulaC68H88F6O20S6
Molecular Weight1531.82 g/mol
Exact Mass1530.41
IUPAC Name3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)ccc1C(C)(C)C.CC(C)(C)c1ccc(S(=O)(=O)O)c(C(F)(F)F)c1.CC(C)(C)c1ccc(S(=O)(=O)O)c2ccoc12.Cc1cc(C(C)(C)C)cc(F)c1S(=O)(=O)O.Cc1cc(S(=O)(=O)O)c(F)cc1C(C)(C)C.Cc1cc(S(=O)(=O)O)c(F)cc1C(C)(C)C
InChIInChI=1S/C12H14O4S.C12H16O4S.C11H13F3O3S.3C11H15FO3S/c1-12(2,3)9-4-5-10(17(13,14)15)8-6-7-16-11(8)9;1-8(13)10-7-9(17(14,15)16)5-6-11(10)12(2,3)4;1-10(2,3)7-4-5-9(18(15,16)17)8(6-7)11(12,13)14;2*1-7-5-10(16(13,14)15)9(12)6-8(7)11(2,3)4;1-7-5-8(11(2,3)4)6-9(12)10(7)16(13,14)15/h4-7H,1-3H3,(H,13,14,15);5-7H,1-4H3,(H,14,15,16);4-6H,1-3H3,(H,15,16,17);3*5-6H,1-4H3,(H,13,14,15)
InChIKeyBEMCJKSNIFDTFI-UHFFFAOYSA-N
XLogP16.69
TPSA356.43 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001531.82
LogP ≤ 516.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid with MolForge

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Related Compounds

5-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59816942
1,1,2,2-Tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid
CID 144591811
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,2-trifluoroethanesulfonate);2-(1-adamantyl)-1,1-difluoroethanesulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;1,1,2-trifluoro-3-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 157237875
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;1,1,2,2-tetrafluoropropyl 2,2-diethylbutanoate
CID 159389522
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
CID 159432892
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
CID 159971401
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium
CID 161270929
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
CID 161309976
4-(Adamantane-1-carbonyloxy)-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;1,1,2,2-tetrafluoropropyl 2,2-diethylbutanoate
CID 162118056
1-Methoxy-3-(4-methylphenyl)sulfonylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-(4-methoxyphenyl)sulfonyl-4-methylbenzene;1-methyl-4-methylsulfonylbenzene;2-methyl-8-methylsulfonyldibenzofuran
CID 158065590

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid (CID 167540968) is 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid is CC(=O)c1cc(S(=O)(=O)O)ccc1C(C)(C)C.CC(C)(C)c1ccc(S(=O)(=O)O)c(C(F)(F)F)c1.CC(C)(C)c1ccc(S(=O)(=O)O)c2ccoc12.Cc1cc(C(C)(C)C)cc(F)c1S(=O)(=O)O.Cc1cc(S(=O)(=O)O)c(F)cc1C(C)(C)C.Cc1cc(S(=O)(=O)O)c(F)cc1C(C)(C)C.
What is the InChIKey of 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is BEMCJKSNIFDTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S.C12H16O4S.C11H13F3O3S.3C11H15FO3S/c1-12(2,3)9-4-5-10(17(13,14)15)8-6-7-16-11(8)9;1-8(13)10-7-9(17(14,15)16)5-6-11(10)12(2,3)4;1-10(2,3)7-4-5-9(18(15,16)17)8(6-7)11(12,13)14;2*1-7-5-10(16(13,14)15)9(12)6-8(7)11(2,3)4;1-7-5-8(11(2,3)4)6-9(12)10(7)16(13,14)15/h4-7H,1-3H3,(H,13,14,15);5-7H,1-4H3,(H,14,15,16);4-6H,1-3H3,(H,15,16,17);3*5-6H,1-4H3,(H,13,14,15).
What are the key properties of 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid?
3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 1531.82 g/mol, XLogP of 16.69, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-tert-butylbenzenesulfonic acid;7-tert-butyl-1-benzofuran-4-sulfonic acid;bis(4-tert-butyl-2-fluoro-5-methylbenzenesulfonic acid);4-tert-butyl-2-fluoro-6-methylbenzenesulfonic acid;4-tert-butyl-2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 167540968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).