tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid

C33H69O9PS3 — CID 161296389

IUPACtris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid
SMILESCCCCC(CC)CC(CS)C(=O)O.CCCCC(CC)CC(CS)C(=O)O.CCCCC(CC)CC(CS)C(=O)O.OP(O)O
InChIInChI=1S/3C11H22O2S.H3O3P/c3*1-3-5-6-9(4-2)7-10(8-14)11(12)13;1-4(2)3/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);1-3H
InChIKeyVHAJETZAGJHROV-UHFFFAOYSA-N
MW737.08 g/mol
LogP8.86
Rot. Bonds24

About tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid

tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid (PubChem CID 161296389) has the molecular formula C33H69O9PS3 and a molecular weight of 737.08 g/mol. Its IUPAC name is tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid.

Molecular Properties

Compound Nametris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid
PubChem CID161296389
Molecular FormulaC33H69O9PS3
Molecular Weight737.08 g/mol
Exact Mass736.38
IUPAC Nametris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid
SMILESCCCCC(CC)CC(CS)C(=O)O.CCCCC(CC)CC(CS)C(=O)O.CCCCC(CC)CC(CS)C(=O)O.OP(O)O
InChIInChI=1S/3C11H22O2S.H3O3P/c3*1-3-5-6-9(4-2)7-10(8-14)11(12)13;1-4(2)3/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);1-3H
InChIKeyVHAJETZAGJHROV-UHFFFAOYSA-N
XLogP8.86
TPSA172.59 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.08
LogP ≤ 58.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
4-ethyl-2-hexyloctanoic acid
CID 23205425
4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium
CID 88795386
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2,9-diethyltetradecanoic acid
CID 174910450
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748

Frequently Asked Questions

What is the IUPAC name of tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid?
The IUPAC name of tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid (CID 161296389) is tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid.
What is the SMILES notation for tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid?
The canonical SMILES for tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid is CCCCC(CC)CC(CS)C(=O)O.CCCCC(CC)CC(CS)C(=O)O.CCCCC(CC)CC(CS)C(=O)O.OP(O)O.
What is the InChIKey of tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid?
The InChIKey is VHAJETZAGJHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H22O2S.H3O3P/c3*1-3-5-6-9(4-2)7-10(8-14)11(12)13;1-4(2)3/h3*9-10,14H,3-8H2,1-2H3,(H,12,13);1-3H.
What are the key properties of tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid?
tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid has a molecular weight of 737.08 g/mol, XLogP of 8.86, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid is sourced from PubChem (CID 161296389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).