2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid

C9H10BrNO4S2 — CID 64619030

IUPAC2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C9H10BrNO4S2/c10-7-1-2-9(16-7)17(14,15)11-4-6(5-11)3-8(12)13/h1-2,6H,3-5H2,(H,12,13)
InChIKeyADHKXUMEFSSCBM-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.61
Rot. Bonds4

About 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid

2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64619030) has the molecular formula C9H10BrNO4S2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64619030
Molecular FormulaC9H10BrNO4S2
Molecular Weight340.22 g/mol
Exact Mass338.92
IUPAC Name2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C9H10BrNO4S2/c10-7-1-2-9(16-7)17(14,15)11-4-6(5-11)3-8(12)13/h1-2,6H,3-5H2,(H,12,13)
InChIKeyADHKXUMEFSSCBM-UHFFFAOYSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid (CID 64619030) is 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is ADHKXUMEFSSCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S2/c10-7-1-2-9(16-7)17(14,15)11-4-6(5-11)3-8(12)13/h1-2,6H,3-5H2,(H,12,13).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 340.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64619030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).