(2S,3S)-3-phenyloxirane-2-carbonyl chloride

C9H7ClO2 — CID 45081515

IUPAC(2S,3S)-3-phenyloxirane-2-carbonyl chloride
SMILESO=C(Cl)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C9H7ClO2/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H/t7-,8-/m0/s1
InChIKeyUDMATVVNUPRAEJ-YUMQZZPRSA-N
MW182.61 g/mol
LogP1.89
Rot. Bonds2

About (2S,3S)-3-phenyloxirane-2-carbonyl chloride

(2S,3S)-3-phenyloxirane-2-carbonyl chloride (PubChem CID 45081515) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is (2S,3S)-3-phenyloxirane-2-carbonyl chloride.

Molecular Properties

Compound Name(2S,3S)-3-phenyloxirane-2-carbonyl chloride
PubChem CID45081515
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name(2S,3S)-3-phenyloxirane-2-carbonyl chloride
SMILESO=C(Cl)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C9H7ClO2/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H/t7-,8-/m0/s1
InChIKeyUDMATVVNUPRAEJ-YUMQZZPRSA-N
XLogP1.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765
sodium (2R,3R)-3-phenyloxirane-2-carboxylate
CID 23681615
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
(2-hydroxyphenyl)-(3-phenyloxiran-2-yl)methanone
CID 578625
(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
CID 94036635
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
(2-aminophenyl)-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11139205

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-phenyloxirane-2-carbonyl chloride?
The IUPAC name of (2S,3S)-3-phenyloxirane-2-carbonyl chloride (CID 45081515) is (2S,3S)-3-phenyloxirane-2-carbonyl chloride.
What is the SMILES notation for (2S,3S)-3-phenyloxirane-2-carbonyl chloride?
The canonical SMILES for (2S,3S)-3-phenyloxirane-2-carbonyl chloride is O=C(Cl)[C@H]1O[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-phenyloxirane-2-carbonyl chloride?
The InChIKey is UDMATVVNUPRAEJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-phenyloxirane-2-carbonyl chloride?
(2S,3S)-3-phenyloxirane-2-carbonyl chloride has a molecular weight of 182.61 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-phenyloxirane-2-carbonyl chloride is sourced from PubChem (CID 45081515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).