[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate

C9H8ClNO6S — CID 14292094

IUPAC[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)OC[C@@H]2CO2)ccc1Cl
InChIInChI=1S/C9H8ClNO6S/c10-8-2-1-7(3-9(8)11(12)13)18(14,15)17-5-6-4-16-6/h1-3,6H,4-5H2/t6-/m0/s1
InChIKeyRLSNBCGWRKVRQC-LURJTMIESA-N
MW293.68 g/mol
LogP1.35
Rot. Bonds5

About [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate

[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate (PubChem CID 14292094) has the molecular formula C9H8ClNO6S and a molecular weight of 293.68 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
PubChem CID14292094
Molecular FormulaC9H8ClNO6S
Molecular Weight293.68 g/mol
Exact Mass292.98
IUPAC Name[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)OC[C@@H]2CO2)ccc1Cl
InChIInChI=1S/C9H8ClNO6S/c10-8-2-1-7(3-9(8)11(12)13)18(14,15)17-5-6-4-16-6/h1-3,6H,4-5H2/t6-/m0/s1
InChIKeyRLSNBCGWRKVRQC-LURJTMIESA-N
XLogP1.35
TPSA99.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate
CID 88611405
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 43544676
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate
CID 163856566
4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82736615
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate (CID 14292094) is [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)OC[C@@H]2CO2)ccc1Cl.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate?
The InChIKey is RLSNBCGWRKVRQC-LURJTMIESA-N. The full InChI is InChI=1S/C9H8ClNO6S/c10-8-2-1-7(3-9(8)11(12)13)18(14,15)17-5-6-4-16-6/h1-3,6H,4-5H2/t6-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate?
[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate has a molecular weight of 293.68 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 14292094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).