13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid

C27H37FO5S — CID 21440294

IUPAC13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid
SMILESCS(=O)(=O)C(CCCCCCC(=O)O)CCCC(Cc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C27H37FO5S/c1-34(31,32)26(13-7-2-3-8-15-27(29)30)14-9-12-25(20-22-16-18-24(28)19-17-22)33-21-23-10-5-4-6-11-23/h4-6,10-11,16-19,25-26H,2-3,7-9,12-15,20-21H2,1H3,(H,29,30)
InChIKeyPYWADAZQYNQSDC-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.96
Rot. Bonds17

About 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid

13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid (PubChem CID 21440294) has the molecular formula C27H37FO5S and a molecular weight of 492.65 g/mol. Its IUPAC name is 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid.

Molecular Properties

Compound Name13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid
PubChem CID21440294
Molecular FormulaC27H37FO5S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid
SMILESCS(=O)(=O)C(CCCCCCC(=O)O)CCCC(Cc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C27H37FO5S/c1-34(31,32)26(13-7-2-3-8-15-27(29)30)14-9-12-25(20-22-16-18-24(28)19-17-22)33-21-23-10-5-4-6-11-23/h4-6,10-11,16-19,25-26H,2-3,7-9,12-15,20-21H2,1H3,(H,29,30)
InChIKeyPYWADAZQYNQSDC-UHFFFAOYSA-N
XLogP5.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.96
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 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid?
The IUPAC name of 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid (CID 21440294) is 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid.
What is the SMILES notation for 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid?
The canonical SMILES for 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid is CS(=O)(=O)C(CCCCCCC(=O)O)CCCC(Cc1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid?
The InChIKey is PYWADAZQYNQSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO5S/c1-34(31,32)26(13-7-2-3-8-15-27(29)30)14-9-12-25(20-22-16-18-24(28)19-17-22)33-21-23-10-5-4-6-11-23/h4-6,10-11,16-19,25-26H,2-3,7-9,12-15,20-21H2,1H3,(H,29,30).
What are the key properties of 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid?
13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid has a molecular weight of 492.65 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-fluorophenyl)-8-methylsulfonyl-12-phenylmethoxytridecanoic acid is sourced from PubChem (CID 21440294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).