4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid

C32H48O5S — CID 19437949

IUPAC4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C(C)(C)C)cc(SCCCCCCOc2c(C)c(C)c(C(=O)O)c(OC)c2C)cc1C(C)(C)C
InChIInChI=1S/C32H48O5S/c1-20-21(2)27(22(3)28(35-10)26(20)30(33)34)37-16-14-12-13-15-17-38-23-18-24(31(4,5)6)29(36-11)25(19-23)32(7,8)9/h18-19H,12-17H2,1-11H3,(H,33,34)
InChIKeyOPVKRMSAFPBXPB-UHFFFAOYSA-N
MW544.80 g/mol
LogP8.65
Rot. Bonds12

About 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid

4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 19437949) has the molecular formula C32H48O5S and a molecular weight of 544.80 g/mol. Its IUPAC name is 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid
PubChem CID19437949
Molecular FormulaC32H48O5S
Molecular Weight544.80 g/mol
Exact Mass544.32
IUPAC Name4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C(C)(C)C)cc(SCCCCCCOc2c(C)c(C)c(C(=O)O)c(OC)c2C)cc1C(C)(C)C
InChIInChI=1S/C32H48O5S/c1-20-21(2)27(22(3)28(35-10)26(20)30(33)34)37-16-14-12-13-15-17-38-23-18-24(31(4,5)6)29(36-11)25(19-23)32(7,8)9/h18-19H,12-17H2,1-11H3,(H,33,34)
InChIKeyOPVKRMSAFPBXPB-UHFFFAOYSA-N
XLogP8.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 22354478
4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 19437950
4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 54357774
4-[4-[3-(2,4-dichlorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 54139282
3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid
CID 70583742
3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852898
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
CID 88599231
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid
CID 172783820
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
6-tert-butyl-2,3,4-trimethylbenzoic acid
CID 59060884

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid?
The IUPAC name of 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid (CID 19437949) is 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C(C)(C)C)cc(SCCCCCCOc2c(C)c(C)c(C(=O)O)c(OC)c2C)cc1C(C)(C)C.
What is the InChIKey of 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid?
The InChIKey is OPVKRMSAFPBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O5S/c1-20-21(2)27(22(3)28(35-10)26(20)30(33)34)37-16-14-12-13-15-17-38-23-18-24(31(4,5)6)29(36-11)25(19-23)32(7,8)9/h18-19H,12-17H2,1-11H3,(H,33,34).
What are the key properties of 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid?
4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 544.80 g/mol, XLogP of 8.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 19437949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).