7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid

C21H26O3S — CID 139843677

IUPAC7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid
SMILESCC(Oc1ccccc1)c1ccc(CCCCCC(S)C(=O)O)cc1
InChIInChI=1S/C21H26O3S/c1-16(24-19-9-5-3-6-10-19)18-14-12-17(13-15-18)8-4-2-7-11-20(25)21(22)23/h3,5-6,9-10,12-16,20,25H,2,4,7-8,11H2,1H3,(H,22,23)
InChIKeyXJIDSYUSUZZSAY-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.31
Rot. Bonds10

About 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid

7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid (PubChem CID 139843677) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid.

Molecular Properties

Compound Name7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid
PubChem CID139843677
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid
SMILESCC(Oc1ccccc1)c1ccc(CCCCCC(S)C(=O)O)cc1
InChIInChI=1S/C21H26O3S/c1-16(24-19-9-5-3-6-10-19)18-14-12-17(13-15-18)8-4-2-7-11-20(25)21(22)23/h3,5-6,9-10,12-16,20,25H,2,4,7-8,11H2,1H3,(H,22,23)
InChIKeyXJIDSYUSUZZSAY-UHFFFAOYSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid
CID 139843613
phenyl butanoate;bis(2-sulfanyldecanoic acid)
CID 174299945
2-(8-phenyloctyl)propanedioic acid
CID 20544236
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2-(4-octylphenoxy)propanoic acid
CID 158773320
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
4-(1-phenoxyethyl)aniline
CID 61262602
2-[3,5-dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid?
The IUPAC name of 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid (CID 139843677) is 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid.
What is the SMILES notation for 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid?
The canonical SMILES for 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid is CC(Oc1ccccc1)c1ccc(CCCCCC(S)C(=O)O)cc1.
What is the InChIKey of 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid?
The InChIKey is XJIDSYUSUZZSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-16(24-19-9-5-3-6-10-19)18-14-12-17(13-15-18)8-4-2-7-11-20(25)21(22)23/h3,5-6,9-10,12-16,20,25H,2,4,7-8,11H2,1H3,(H,22,23).
What are the key properties of 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid?
7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid has a molecular weight of 358.50 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid is sourced from PubChem (CID 139843677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).