2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid

C12H13ClFNO4S — CID 167943174

IUPAC2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H13ClFNO4S/c13-10-1-2-11(14)9(4-10)7-20(18,19)15-5-8(6-15)3-12(16)17/h1-2,4,8H,3,5-7H2,(H,16,17)
InChIKeyHAUBZKRVYRAUQG-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.72
Rot. Bonds5

About 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid

2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid (PubChem CID 167943174) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid
PubChem CID167943174
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H13ClFNO4S/c13-10-1-2-11(14)9(4-10)7-20(18,19)15-5-8(6-15)3-12(16)17/h1-2,4,8H,3,5-7H2,(H,16,17)
InChIKeyHAUBZKRVYRAUQG-UHFFFAOYSA-N
XLogP1.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
CID 166290634
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
(5-chloro-2-fluorophenyl)methanesulfonyl chloride
CID 53401491
2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 82846592
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid
CID 103298824
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 103046661
2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid
CID 77049989
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid (CID 167943174) is 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)Cc2cc(Cl)ccc2F)C1.
What is the InChIKey of 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid?
The InChIKey is HAUBZKRVYRAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c13-10-1-2-11(14)9(4-10)7-20(18,19)15-5-8(6-15)3-12(16)17/h1-2,4,8H,3,5-7H2,(H,16,17).
What are the key properties of 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid?
2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid has a molecular weight of 321.76 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 167943174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).