2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid

C11H11FN2O6S — CID 82846592

IUPAC2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C11H11FN2O6S/c12-9-4-8(1-2-10(9)14(17)18)21(19,20)13-5-7(6-13)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,15,16)
InChIKeyYJCDDGQKCKSIRI-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.83
Rot. Bonds5

About 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid

2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 82846592) has the molecular formula C11H11FN2O6S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
PubChem CID82846592
Molecular FormulaC11H11FN2O6S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C11H11FN2O6S/c12-9-4-8(1-2-10(9)14(17)18)21(19,20)13-5-7(6-13)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,15,16)
InChIKeyYJCDDGQKCKSIRI-UHFFFAOYSA-N
XLogP0.83
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
2-[1-(3,4-dichlorophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618221
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
3-ethyl-1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-ol
CID 82854292
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64617624

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid (CID 82846592) is 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1.
What is the InChIKey of 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is YJCDDGQKCKSIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6S/c12-9-4-8(1-2-10(9)14(17)18)21(19,20)13-5-7(6-13)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,15,16).
What are the key properties of 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 318.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 82846592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).