7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid

C21H24O4S — CID 139843613

IUPAC7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid
SMILESO=C(COc1ccc(CCCCCC(S)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H24O4S/c22-19(17-8-4-2-5-9-17)15-25-18-13-11-16(12-14-18)7-3-1-6-10-20(26)21(23)24/h2,4-5,8-9,11-14,20,26H,1,3,6-7,10,15H2,(H,23,24)
InChIKeyBSXRGQNEILSADH-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.43
Rot. Bonds11

About 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid

7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid (PubChem CID 139843613) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid.

Molecular Properties

Compound Name7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid
PubChem CID139843613
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid
SMILESO=C(COc1ccc(CCCCCC(S)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H24O4S/c22-19(17-8-4-2-5-9-17)15-25-18-13-11-16(12-14-18)7-3-1-6-10-20(26)21(23)24/h2,4-5,8-9,11-14,20,26H,1,3,6-7,10,15H2,(H,23,24)
InChIKeyBSXRGQNEILSADH-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
7-[4-(1-phenoxyethyl)phenyl]-2-sulfanylheptanoic acid
CID 139843677
CID 123801738
CID 123801738
3-[4-[(4-phenacyloxyphenyl)methoxy]phenyl]propanamide
CID 66685338
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
phenol;2-phenoxy-1-phenylethanone
CID 161484281
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-benzoyl-11-phenylundecanoic acid
CID 54512178
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
CID 70571402
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077

Frequently Asked Questions

What is the IUPAC name of 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid?
The IUPAC name of 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid (CID 139843613) is 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid.
What is the SMILES notation for 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid?
The canonical SMILES for 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid is O=C(COc1ccc(CCCCCC(S)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid?
The InChIKey is BSXRGQNEILSADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c22-19(17-8-4-2-5-9-17)15-25-18-13-11-16(12-14-18)7-3-1-6-10-20(26)21(23)24/h2,4-5,8-9,11-14,20,26H,1,3,6-7,10,15H2,(H,23,24).
What are the key properties of 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid?
7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid has a molecular weight of 372.49 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenacyloxyphenyl)-2-sulfanylheptanoic acid is sourced from PubChem (CID 139843613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).