1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H14FNO4S — CID 168713150

IUPAC1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(c1ccc(O)cc1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H14FNO4S/c1-8(9-2-4-10(15)5-3-9)14-7-11(6-12(14)16)19(13,17)18/h2-5,8,11,15H,6-7H2,1H3
InChIKeyNCPZXLZMEAKFMW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.35
Rot. Bonds3

About 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713150) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713150
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(c1ccc(O)cc1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H14FNO4S/c1-8(9-2-4-10(15)5-3-9)14-7-11(6-12(14)16)19(13,17)18/h2-5,8,11,15H,6-7H2,1H3
InChIKeyNCPZXLZMEAKFMW-UHFFFAOYSA-N
XLogP1.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713263
5-oxo-1-(1-pyridin-4-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168713177
1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713162
5-oxo-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168713164
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
1-benzhydryl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714742
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716591
1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713228
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168713114
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168713247

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713150) is 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CC(c1ccc(O)cc1)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is NCPZXLZMEAKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-8(9-2-4-10(15)5-3-9)14-7-11(6-12(14)16)19(13,17)18/h2-5,8,11,15H,6-7H2,1H3.
What are the key properties of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 287.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).