2-(4-heptylsulfanylphenoxy)decanoate

C23H37O3S- — CID 140615247

IUPAC2-(4-heptylsulfanylphenoxy)decanoate
SMILESCCCCCCCCC(Oc1ccc(SCCCCCCC)cc1)C(=O)[O-]
InChIInChI=1S/C23H38O3S/c1-3-5-7-9-10-12-14-22(23(24)25)26-20-15-17-21(18-16-20)27-19-13-11-8-6-4-2/h15-18,22H,3-14,19H2,1-2H3,(H,24,25)/p-1
InChIKeyHOWQDJVHMDMMSN-UHFFFAOYSA-M
MW393.61 g/mol
LogP6.00
Rot. Bonds17

About 2-(4-heptylsulfanylphenoxy)decanoate

2-(4-heptylsulfanylphenoxy)decanoate (PubChem CID 140615247) has the molecular formula C23H37O3S- and a molecular weight of 393.61 g/mol. Its IUPAC name is 2-(4-heptylsulfanylphenoxy)decanoate.

Molecular Properties

Compound Name2-(4-heptylsulfanylphenoxy)decanoate
PubChem CID140615247
Molecular FormulaC23H37O3S-
Molecular Weight393.61 g/mol
Exact Mass393.25
IUPAC Name2-(4-heptylsulfanylphenoxy)decanoate
SMILESCCCCCCCCC(Oc1ccc(SCCCCCCC)cc1)C(=O)[O-]
InChIInChI=1S/C23H38O3S/c1-3-5-7-9-10-12-14-22(23(24)25)26-20-15-17-21(18-16-20)27-19-13-11-8-6-4-2/h15-18,22H,3-14,19H2,1-2H3,(H,24,25)/p-1
InChIKeyHOWQDJVHMDMMSN-UHFFFAOYSA-M
XLogP6.00
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
4-(1-carboxydecoxy)benzoic acid
CID 23304106
4-(2-butoxyethoxy)-2-(4-methoxyphenoxy)butanoate
CID 57360215
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate
CID 70387278
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
(2R)-2-hydroperoxyoctadecanoate
CID 146170934
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylsulfanylphenoxy)decanoate?
The IUPAC name of 2-(4-heptylsulfanylphenoxy)decanoate (CID 140615247) is 2-(4-heptylsulfanylphenoxy)decanoate.
What is the SMILES notation for 2-(4-heptylsulfanylphenoxy)decanoate?
The canonical SMILES for 2-(4-heptylsulfanylphenoxy)decanoate is CCCCCCCCC(Oc1ccc(SCCCCCCC)cc1)C(=O)[O-].
What is the InChIKey of 2-(4-heptylsulfanylphenoxy)decanoate?
The InChIKey is HOWQDJVHMDMMSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H38O3S/c1-3-5-7-9-10-12-14-22(23(24)25)26-20-15-17-21(18-16-20)27-19-13-11-8-6-4-2/h15-18,22H,3-14,19H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-(4-heptylsulfanylphenoxy)decanoate?
2-(4-heptylsulfanylphenoxy)decanoate has a molecular weight of 393.61 g/mol, XLogP of 6.00, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylsulfanylphenoxy)decanoate is sourced from PubChem (CID 140615247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).