4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid

C17H16FNO4S — CID 88925937

IUPAC4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid
SMILESO=C(O)CCC(S)(OC(=O)Nc1ccccc1F)c1ccccc1
InChIInChI=1S/C17H16FNO4S/c18-13-8-4-5-9-14(13)19-16(22)23-17(24,11-10-15(20)21)12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,19,22)(H,20,21)
InChIKeyYXWQOHSDVXGWSD-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.02
Rot. Bonds6

About 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid

4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid (PubChem CID 88925937) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid
PubChem CID88925937
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid
SMILESO=C(O)CCC(S)(OC(=O)Nc1ccccc1F)c1ccccc1
InChIInChI=1S/C17H16FNO4S/c18-13-8-4-5-9-14(13)19-16(22)23-17(24,11-10-15(20)21)12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,19,22)(H,20,21)
InChIKeyYXWQOHSDVXGWSD-UHFFFAOYSA-N
XLogP4.02
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid?
The IUPAC name of 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid (CID 88925937) is 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid.
What is the SMILES notation for 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid?
The canonical SMILES for 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid is O=C(O)CCC(S)(OC(=O)Nc1ccccc1F)c1ccccc1.
What is the InChIKey of 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid?
The InChIKey is YXWQOHSDVXGWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-13-8-4-5-9-14(13)19-16(22)23-17(24,11-10-15(20)21)12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid?
4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid has a molecular weight of 349.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)carbamoyloxy]-4-phenyl-4-sulfanylbutanoic acid is sourced from PubChem (CID 88925937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).