(2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid

C9H13FN2O7S2 — CID 168674637

IUPAC(2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(CS(=O)(=O)F)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H13FN2O7S2/c1-5-8(9(14)12(5)21(17,18)19)11-3-6(2-7(11)13)4-20(10,15)16/h5-6,8H,2-4H2,1H3,(H,17,18,19)/t5-,6?,8-/m0/s1
InChIKeyDZFHFFLQLZJGHW-MMFDLBQYSA-N
MW344.34 g/mol
LogP-1.46
Rot. Bonds4

About (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 168674637) has the molecular formula C9H13FN2O7S2 and a molecular weight of 344.34 g/mol. Its IUPAC name is (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID168674637
Molecular FormulaC9H13FN2O7S2
Molecular Weight344.34 g/mol
Exact Mass344.01
IUPAC Name(2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(CS(=O)(=O)F)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H13FN2O7S2/c1-5-8(9(14)12(5)21(17,18)19)11-3-6(2-7(11)13)4-20(10,15)16/h5-6,8H,2-4H2,1H3,(H,17,18,19)/t5-,6?,8-/m0/s1
InChIKeyDZFHFFLQLZJGHW-MMFDLBQYSA-N
XLogP-1.46
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(Dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675433
(2S,3S)-3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 168713041
2-(1,1-Dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-(3-methylsulfonylazetidin-1-yl)butan-1-one
CID 139013553
(2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 168665799
(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid
CID 168669128
(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid
CID 168680124
(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid
CID 168707533
(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)azetidine-1-sulfonic acid
CID 168716369

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 168674637) is (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](N2CC(CS(=O)(=O)F)CC2=O)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is DZFHFFLQLZJGHW-MMFDLBQYSA-N. The full InChI is InChI=1S/C9H13FN2O7S2/c1-5-8(9(14)12(5)21(17,18)19)11-3-6(2-7(11)13)4-20(10,15)16/h5-6,8H,2-4H2,1H3,(H,17,18,19)/t5-,6?,8-/m0/s1.
What are the key properties of (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 344.34 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 168674637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).