[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate

C10H11NO6S — CID 174444574

IUPAC[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)OC[C@H]1CO1
InChIInChI=1S/C10H11NO6S/c1-7-4-8(11(12)13)2-3-10(7)18(14,15)17-6-9-5-16-9/h2-4,9H,5-6H2,1H3/t9-/m1/s1
InChIKeyMCGMKWDLFGSYTA-SECBINFHSA-N
MW273.27 g/mol
LogP1.01
Rot. Bonds5

About [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate

[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate (PubChem CID 174444574) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
PubChem CID174444574
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)OC[C@H]1CO1
InChIInChI=1S/C10H11NO6S/c1-7-4-8(11(12)13)2-3-10(7)18(14,15)17-6-9-5-16-9/h2-4,9H,5-6H2,1H3/t9-/m1/s1
InChIKeyMCGMKWDLFGSYTA-SECBINFHSA-N
XLogP1.01
TPSA99.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.01
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

oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
CID 14292094
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate?
The IUPAC name of [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate (CID 174444574) is [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate.
What is the SMILES notation for [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate?
The canonical SMILES for [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)OC[C@H]1CO1.
What is the InChIKey of [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate?
The InChIKey is MCGMKWDLFGSYTA-SECBINFHSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-7-4-8(11(12)13)2-3-10(7)18(14,15)17-6-9-5-16-9/h2-4,9H,5-6H2,1H3/t9-/m1/s1.
What are the key properties of [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate?
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate has a molecular weight of 273.27 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate is sourced from PubChem (CID 174444574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).