bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid

C59H86O8S5 — CID 87669738

IUPACbis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid
SMILESCC(C)CCCCCOC(=O)CSCc1cc(C(C)(C)C)c(OC(=O)c2ccc(C(=O)O)cc2)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C)c1C(S)S.Cc1cc(C(C)(C)C)c(O)c(C)c1C(S)S
InChIInChI=1S/C33H46O6S.2C13H20OS2/c1-22(2)12-10-9-11-17-38-28(34)21-40-20-23-18-26(32(3,4)5)29(27(19-23)33(6,7)8)39-31(37)25-15-13-24(14-16-25)30(35)36;2*1-7-6-9(13(3,4)5)11(14)8(2)10(7)12(15)16/h13-16,18-19,22H,9-12,17,20-21H2,1-8H3,(H,35,36);2*6,12,14-16H,1-5H3
InChIKeyCGWAXKNKDYUWLG-UHFFFAOYSA-N
MW1083.66 g/mol
LogP16.52
Rot. Bonds15

About bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid

bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid (PubChem CID 87669738) has the molecular formula C59H86O8S5 and a molecular weight of 1083.66 g/mol. Its IUPAC name is bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Namebis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid
PubChem CID87669738
Molecular FormulaC59H86O8S5
Molecular Weight1083.66 g/mol
Exact Mass1082.49
IUPAC Namebis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid
SMILESCC(C)CCCCCOC(=O)CSCc1cc(C(C)(C)C)c(OC(=O)c2ccc(C(=O)O)cc2)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C)c1C(S)S.Cc1cc(C(C)(C)C)c(O)c(C)c1C(S)S
InChIInChI=1S/C33H46O6S.2C13H20OS2/c1-22(2)12-10-9-11-17-38-28(34)21-40-20-23-18-26(32(3,4)5)29(27(19-23)33(6,7)8)39-31(37)25-15-13-24(14-16-25)30(35)36;2*1-7-6-9(13(3,4)5)11(14)8(2)10(7)12(15)16/h13-16,18-19,22H,9-12,17,20-21H2,1-8H3,(H,35,36);2*6,12,14-16H,1-5H3
InChIKeyCGWAXKNKDYUWLG-UHFFFAOYSA-N
XLogP16.52
TPSA130.36 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.66
LogP ≤ 516.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid?
The IUPAC name of bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid (CID 87669738) is bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid.
What is the SMILES notation for bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid?
The canonical SMILES for bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid is CC(C)CCCCCOC(=O)CSCc1cc(C(C)(C)C)c(OC(=O)c2ccc(C(=O)O)cc2)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C)c1C(S)S.Cc1cc(C(C)(C)C)c(O)c(C)c1C(S)S.
What is the InChIKey of bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid?
The InChIKey is CGWAXKNKDYUWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O6S.2C13H20OS2/c1-22(2)12-10-9-11-17-38-28(34)21-40-20-23-18-26(32(3,4)5)29(27(19-23)33(6,7)8)39-31(37)25-15-13-24(14-16-25)30(35)36;2*1-7-6-9(13(3,4)5)11(14)8(2)10(7)12(15)16/h13-16,18-19,22H,9-12,17,20-21H2,1-8H3,(H,35,36);2*6,12,14-16H,1-5H3.
What are the key properties of bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid?
bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid has a molecular weight of 1083.66 g/mol, XLogP of 16.52, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 87669738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).