2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid

C21H26O5S — CID 18790098

IUPAC2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid
SMILESO=C(O)C(CCS(=O)(=O)c1ccccc1)C(O)CCCCc1ccccc1
InChIInChI=1S/C21H26O5S/c22-20(14-8-7-11-17-9-3-1-4-10-17)19(21(23)24)15-16-27(25,26)18-12-5-2-6-13-18/h1-6,9-10,12-13,19-20,22H,7-8,11,14-16H2,(H,23,24)
InChIKeyYMDKKUOITQPZPW-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.33
Rot. Bonds11

About 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid

2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid (PubChem CID 18790098) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid
PubChem CID18790098
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid
SMILESO=C(O)C(CCS(=O)(=O)c1ccccc1)C(O)CCCCc1ccccc1
InChIInChI=1S/C21H26O5S/c22-20(14-8-7-11-17-9-3-1-4-10-17)19(21(23)24)15-16-27(25,26)18-12-5-2-6-13-18/h1-6,9-10,12-13,19-20,22H,7-8,11,14-16H2,(H,23,24)
InChIKeyYMDKKUOITQPZPW-UHFFFAOYSA-N
XLogP3.33
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
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-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid (CID 18790098) is 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid is O=C(O)C(CCS(=O)(=O)c1ccccc1)C(O)CCCCc1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid?
The InChIKey is YMDKKUOITQPZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c22-20(14-8-7-11-17-9-3-1-4-10-17)19(21(23)24)15-16-27(25,26)18-12-5-2-6-13-18/h1-6,9-10,12-13,19-20,22H,7-8,11,14-16H2,(H,23,24).
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid?
2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid has a molecular weight of 390.50 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-3-hydroxy-7-phenylheptanoic acid is sourced from PubChem (CID 18790098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).