(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

C17H16FNO4S — CID 8764400

IUPAC(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccccc1F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H16FNO4S/c18-15-8-1-2-9-16(15)23-17(20)13-6-5-7-14(12-13)24(21,22)19-10-3-4-11-19/h1-2,5-9,12H,3-4,10-11H2
InChIKeyDIHSOUZQWHKWBV-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.83
Rot. Bonds4

About (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 8764400) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID8764400
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccccc1F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H16FNO4S/c18-15-8-1-2-9-16(15)23-17(20)13-6-5-7-14(12-13)24(21,22)19-10-3-4-11-19/h1-2,5-9,12H,3-4,10-11H2
InChIKeyDIHSOUZQWHKWBV-UHFFFAOYSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699941
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 134062109

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 8764400) is (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1ccccc1F)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DIHSOUZQWHKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-15-8-1-2-9-16(15)23-17(20)13-6-5-7-14(12-13)24(21,22)19-10-3-4-11-19/h1-2,5-9,12H,3-4,10-11H2.
What are the key properties of (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 349.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 8764400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).