(2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride

C13H18ClNO3SSi — CID 10616535

IUPAC(2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride
SMILESC[C@H]1C(=O)N(S(=O)(=O)Cl)[C@@H]1C[Si](C)(C)c1ccccc1
InChIInChI=1S/C13H18ClNO3SSi/c1-10-12(15(13(10)16)19(14,17)18)9-20(2,3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12-/m1/s1
InChIKeySGROUVBEFINJQK-ZYHUDNBSSA-N
MW331.90 g/mol
LogP1.93
Rot. Bonds4

About (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride

(2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride (PubChem CID 10616535) has the molecular formula C13H18ClNO3SSi and a molecular weight of 331.90 g/mol. Its IUPAC name is (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride.

Molecular Properties

Compound Name(2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride
PubChem CID10616535
Molecular FormulaC13H18ClNO3SSi
Molecular Weight331.90 g/mol
Exact Mass331.05
IUPAC Name(2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride
SMILESC[C@H]1C(=O)N(S(=O)(=O)Cl)[C@@H]1C[Si](C)(C)c1ccccc1
InChIInChI=1S/C13H18ClNO3SSi/c1-10-12(15(13(10)16)19(14,17)18)9-20(2,3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12-/m1/s1
InChIKeySGROUVBEFINJQK-ZYHUDNBSSA-N
XLogP1.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.90
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride?
The IUPAC name of (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride (CID 10616535) is (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride.
What is the SMILES notation for (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride?
The canonical SMILES for (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride is C[C@H]1C(=O)N(S(=O)(=O)Cl)[C@@H]1C[Si](C)(C)c1ccccc1.
What is the InChIKey of (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride?
The InChIKey is SGROUVBEFINJQK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H18ClNO3SSi/c1-10-12(15(13(10)16)19(14,17)18)9-20(2,3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride?
(2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride has a molecular weight of 331.90 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[dimethyl(phenyl)silyl]methyl]-3-methyl-4-oxoazetidine-1-sulfonyl chloride is sourced from PubChem (CID 10616535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).