2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid

C34H42O6S2 — CID 22019963

IUPAC2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CSc1c(C(=O)O)ccc(C(=O)O)c1SCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C34H42O6S2/c1-17-13-25(33(5,6)7)27(35)19(3)23(17)15-41-29-21(31(37)38)11-12-22(32(39)40)30(29)42-16-24-18(2)14-26(34(8,9)10)28(36)20(24)4/h11-14,35-36H,15-16H2,1-10H3,(H,37,38)(H,39,40)
InChIKeyAKHUPODAMHBOMG-UHFFFAOYSA-N
MW610.84 g/mol
LogP8.91
Rot. Bonds8

About 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid

2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid (PubChem CID 22019963) has the molecular formula C34H42O6S2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid.

Molecular Properties

Compound Name2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid
PubChem CID22019963
Molecular FormulaC34H42O6S2
Molecular Weight610.84 g/mol
Exact Mass610.24
IUPAC Name2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CSc1c(C(=O)O)ccc(C(=O)O)c1SCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C34H42O6S2/c1-17-13-25(33(5,6)7)27(35)19(3)23(17)15-41-29-21(31(37)38)11-12-22(32(39)40)30(29)42-16-24-18(2)14-26(34(8,9)10)28(36)20(24)4/h11-14,35-36H,15-16H2,1-10H3,(H,37,38)(H,39,40)
InChIKeyAKHUPODAMHBOMG-UHFFFAOYSA-N
XLogP8.91
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate
CID 22019962
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
CID 150886598
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
CID 88793892

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid?
The IUPAC name of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid (CID 22019963) is 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid.
What is the SMILES notation for 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid?
The canonical SMILES for 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid is Cc1cc(C(C)(C)C)c(O)c(C)c1CSc1c(C(=O)O)ccc(C(=O)O)c1SCc1c(C)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid?
The InChIKey is AKHUPODAMHBOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O6S2/c1-17-13-25(33(5,6)7)27(35)19(3)23(17)15-41-29-21(31(37)38)11-12-22(32(39)40)30(29)42-16-24-18(2)14-26(34(8,9)10)28(36)20(24)4/h11-14,35-36H,15-16H2,1-10H3,(H,37,38)(H,39,40).
What are the key properties of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid?
2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid has a molecular weight of 610.84 g/mol, XLogP of 8.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid is sourced from PubChem (CID 22019963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).