(2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid

C10H11ClN2O4S2 — CID 70555702

IUPAC(2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid
SMILESN[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1SCc1ccccc1Cl
InChIInChI=1S/C10H11ClN2O4S2/c11-7-4-2-1-3-6(7)5-18-10-8(12)9(14)13(10)19(15,16)17/h1-4,8,10H,5,12H2,(H,15,16,17)/t8-,10-/m1/s1
InChIKeyCLPAUMVVTBNDGG-PSASIEDQSA-N
MW322.80 g/mol
LogP0.87
Rot. Bonds4

About (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid

(2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 70555702) has the molecular formula C10H11ClN2O4S2 and a molecular weight of 322.80 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid
PubChem CID70555702
Molecular FormulaC10H11ClN2O4S2
Molecular Weight322.80 g/mol
Exact Mass321.98
IUPAC Name(2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid
SMILESN[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1SCc1ccccc1Cl
InChIInChI=1S/C10H11ClN2O4S2/c11-7-4-2-1-3-6(7)5-18-10-8(12)9(14)13(10)19(15,16)17/h1-4,8,10H,5,12H2,(H,15,16,17)/t8-,10-/m1/s1
InChIKeyCLPAUMVVTBNDGG-PSASIEDQSA-N
XLogP0.87
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
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CID 958774
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
2-[(2-chlorophenyl)methylsulfanyl]cyclopentan-1-one
CID 103289096
1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
CID 103288106
1-amino-2-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylic acid
CID 103289705
2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine
CID 103291100
1-(2-chlorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139677
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid (CID 70555702) is (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid is N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1SCc1ccccc1Cl.
What is the InChIKey of (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is CLPAUMVVTBNDGG-PSASIEDQSA-N. The full InChI is InChI=1S/C10H11ClN2O4S2/c11-7-4-2-1-3-6(7)5-18-10-8(12)9(14)13(10)19(15,16)17/h1-4,8,10H,5,12H2,(H,15,16,17)/t8-,10-/m1/s1.
What are the key properties of (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid?
(2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 322.80 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-2-[(2-chlorophenyl)methylsulfanyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70555702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).