2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid

C18H26O4S — CID 91970439

IUPAC2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid
SMILESCCCCCCCCOc1ccc(C(=O)CSCC(=O)O)cc1
InChIInChI=1S/C18H26O4S/c1-2-3-4-5-6-7-12-22-16-10-8-15(9-11-16)17(19)13-23-14-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21)
InChIKeyKUPMJHZHEHUJGZ-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.43
Rot. Bonds13

About 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 91970439) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid
PubChem CID91970439
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid
SMILESCCCCCCCCOc1ccc(C(=O)CSCC(=O)O)cc1
InChIInChI=1S/C18H26O4S/c1-2-3-4-5-6-7-12-22-16-10-8-15(9-11-16)17(19)13-23-14-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21)
InChIKeyKUPMJHZHEHUJGZ-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid (CID 91970439) is 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid is CCCCCCCCOc1ccc(C(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is KUPMJHZHEHUJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-2-3-4-5-6-7-12-22-16-10-8-15(9-11-16)17(19)13-23-14-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21).
What are the key properties of 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 338.47 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-octoxyphenyl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 91970439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).