2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid

C20H31FO4S — CID 58663246

IUPAC2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid
SMILESCCCCCCCCCCCCS(=O)(=O)C(F)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H31FO4S/c1-2-3-4-5-6-7-8-9-10-14-17-26(24,25)20(21,19(22)23)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H,22,23)
InChIKeyOBPMGBAGZLKUPG-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.23
Rot. Bonds14

About 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid

2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid (PubChem CID 58663246) has the molecular formula C20H31FO4S and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid.

Molecular Properties

Compound Name2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid
PubChem CID58663246
Molecular FormulaC20H31FO4S
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid
SMILESCCCCCCCCCCCCS(=O)(=O)C(F)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H31FO4S/c1-2-3-4-5-6-7-8-9-10-14-17-26(24,25)20(21,19(22)23)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H,22,23)
InChIKeyOBPMGBAGZLKUPG-UHFFFAOYSA-N
XLogP5.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dodecylsulfonyl-2-fluoro-2-phenylacetic acid?
The IUPAC name of 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid (CID 58663246) is 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid.
What is the SMILES notation for 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid?
The canonical SMILES for 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid is CCCCCCCCCCCCS(=O)(=O)C(F)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid?
The InChIKey is OBPMGBAGZLKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO4S/c1-2-3-4-5-6-7-8-9-10-14-17-26(24,25)20(21,19(22)23)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H,22,23).
What are the key properties of 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid?
2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid has a molecular weight of 386.53 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfonyl-2-fluoro-2-phenylacetic acid is sourced from PubChem (CID 58663246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).