2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid

C13H15NO4S — CID 77049989

IUPAC2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)C=Cc2ccccc2)C1
InChIInChI=1S/C13H15NO4S/c15-13(16)8-12-9-14(10-12)19(17,18)7-6-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,15,16)
InChIKeyFLWTUWODUNCZAO-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.39
Rot. Bonds5

About 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid

2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid (PubChem CID 77049989) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid
PubChem CID77049989
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)C=Cc2ccccc2)C1
InChIInChI=1S/C13H15NO4S/c15-13(16)8-12-9-14(10-12)19(17,18)7-6-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,15,16)
InChIKeyFLWTUWODUNCZAO-UHFFFAOYSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CID 95632078
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 86955286
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
2-[1-(3-phenylprop-2-enyl)piperidin-3-yl]acetic acid
CID 76954218
[4-[(E)-2-phenylethenyl]sulfonylmorpholin-2-yl]methanamine
CID 114398466
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
N-[(2R)-5-methylhexan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8000435
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid (CID 77049989) is 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)C=Cc2ccccc2)C1.
What is the InChIKey of 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid?
The InChIKey is FLWTUWODUNCZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)8-12-9-14(10-12)19(17,18)7-6-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,15,16).
What are the key properties of 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid?
2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid has a molecular weight of 281.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 77049989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).