2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid

C11H19NO6S2 — CID 116681750

IUPAC2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H19NO6S2/c1-8(11(13)14)9-6-12(7-9)20(17,18)10-2-4-19(15,16)5-3-10/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyHGPBZNDOJXKVQO-UHFFFAOYSA-N
MW325.41 g/mol
LogP-0.45
Rot. Bonds4

About 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid

2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681750) has the molecular formula C11H19NO6S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681750
Molecular FormulaC11H19NO6S2
Molecular Weight325.41 g/mol
Exact Mass325.07
IUPAC Name2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H19NO6S2/c1-8(11(13)14)9-6-12(7-9)20(17,18)10-2-4-19(15,16)5-3-10/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyHGPBZNDOJXKVQO-UHFFFAOYSA-N
XLogP-0.45
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methylsulfonyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 90414367
4-[(1,1-Dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 62083694
4-[(1,1-Dioxothian-4-yl)sulfonyl-methylamino]butanoic acid
CID 62085650
1-(2-Methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid
CID 63245171
1-(1,1-Dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721041
2-(1-Butylsulfonylazetidin-3-yl)acetic acid
CID 64616823
2-[1-(3-Methylbutylsulfonyl)azetidin-3-yl]acetic acid
CID 64617019
2-[1-(3-Methylsulfonylpropyl)azetidin-3-yl]acetic acid
CID 64617297
2-[1-(2-Methylpropylsulfonyl)azetidin-3-yl]acetic acid
CID 64617640
2-[1-(1,1-Dioxothian-4-yl)sulfonylazetidin-3-yl]acetic acid
CID 64617643
2-[1-(2-Methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid
CID 64617830
2-[1-(1,1-Dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid
CID 64618014

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid (CID 116681750) is 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is HGPBZNDOJXKVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S2/c1-8(11(13)14)9-6-12(7-9)20(17,18)10-2-4-19(15,16)5-3-10/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).