acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid

C26H36O8S — CID 175188327

IUPACacetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid
SMILESCC(=O)O.CC(=O)O.CCCCCCCC(=O)S.Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C14H12O3.C8H16OS.2C2H4O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-2-3-4-5-6-7-8(9)10;2*1-2(3)4/h1-9,15-17H;2-7H2,1H3,(H,9,10);2*1H3,(H,3,4)
InChIKeyKWNHQJIIECBBBK-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.96
Rot. Bonds8

About acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid

acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid (PubChem CID 175188327) has the molecular formula C26H36O8S and a molecular weight of 508.63 g/mol. Its IUPAC name is acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid.

Molecular Properties

Compound Nameacetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid
PubChem CID175188327
Molecular FormulaC26H36O8S
Molecular Weight508.63 g/mol
Exact Mass508.21
IUPAC Nameacetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid
SMILESCC(=O)O.CC(=O)O.CCCCCCCC(=O)S.Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C14H12O3.C8H16OS.2C2H4O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-2-3-4-5-6-7-8(9)10;2*1-2(3)4/h1-9,15-17H;2-7H2,1H3,(H,9,10);2*1H3,(H,3,4)
InChIKeyKWNHQJIIECBBBK-UHFFFAOYSA-N
XLogP5.96
TPSA152.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 25189638
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
4-(2-bromoethenyl)phenol;dodecanoic acid
CID 174566779
2-(4-hydroxyphenyl)ethenyl tetradecanoate
CID 6710065
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
methane;pentadecanethioic S-acid
CID 174749462
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methylphenol
CID 21024515

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid?
The IUPAC name of acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid (CID 175188327) is acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid.
What is the SMILES notation for acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid?
The canonical SMILES for acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid is CC(=O)O.CC(=O)O.CCCCCCCC(=O)S.Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1.
What is the InChIKey of acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid?
The InChIKey is KWNHQJIIECBBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C8H16OS.2C2H4O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-2-3-4-5-6-7-8(9)10;2*1-2(3)4/h1-9,15-17H;2-7H2,1H3,(H,9,10);2*1H3,(H,3,4).
What are the key properties of acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid?
acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid has a molecular weight of 508.63 g/mol, XLogP of 5.96, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid is sourced from PubChem (CID 175188327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).