7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid

C21H34O3S — CID 14796229

IUPAC7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
SMILESCC(C)(C)c1cc(SCCCCCCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H34O3S/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)25-12-10-8-7-9-11-18(22)23/h13-14,24H,7-12H2,1-6H3,(H,22,23)
InChIKeyNXSJDIOIYNJRRG-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.11
Rot. Bonds8

About 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid

7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid (PubChem CID 14796229) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid.

Molecular Properties

Compound Name7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
PubChem CID14796229
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
SMILESCC(C)(C)c1cc(SCCCCCCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H34O3S/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)25-12-10-8-7-9-11-18(22)23/h13-14,24H,7-12H2,1-6H3,(H,22,23)
InChIKeyNXSJDIOIYNJRRG-UHFFFAOYSA-N
XLogP6.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
CID 15035271
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
11-phenylsulfanylundecanoic acid
CID 4109674
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
CID 19812047
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
The IUPAC name of 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid (CID 14796229) is 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid.
What is the SMILES notation for 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
The canonical SMILES for 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid is CC(C)(C)c1cc(SCCCCCCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
The InChIKey is NXSJDIOIYNJRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)25-12-10-8-7-9-11-18(22)23/h13-14,24H,7-12H2,1-6H3,(H,22,23).
What are the key properties of 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid has a molecular weight of 366.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid is sourced from PubChem (CID 14796229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).