[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate

C9H8Cl2O4S — CID 131857575

IUPAC[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate
SMILESO=S(=O)(OC[C@@H]1CO1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H8Cl2O4S/c10-6-1-2-8(11)9(3-6)16(12,13)15-5-7-4-14-7/h1-3,7H,4-5H2/t7-/m0/s1
InChIKeyLRWDOTJAMVJPGN-ZETCQYMHSA-N
MW283.13 g/mol
LogP2.10
Rot. Bonds4

About [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate

[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate (PubChem CID 131857575) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate
PubChem CID131857575
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Name[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate
SMILESO=S(=O)(OC[C@@H]1CO1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H8Cl2O4S/c10-6-1-2-8(11)9(3-6)16(12,13)15-5-7-4-14-7/h1-3,7H,4-5H2/t7-/m0/s1
InChIKeyLRWDOTJAMVJPGN-ZETCQYMHSA-N
XLogP2.10
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate (CID 131857575) is [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate is O=S(=O)(OC[C@@H]1CO1)c1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate?
The InChIKey is LRWDOTJAMVJPGN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c10-6-1-2-8(11)9(3-6)16(12,13)15-5-7-4-14-7/h1-3,7H,4-5H2/t7-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate?
[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate has a molecular weight of 283.13 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 131857575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).