[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate

C15H15NO5S — CID 102399410

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15NO5S/c1-11-6-8-15(9-7-11)22(19,20)21-12(2)13-4-3-5-14(10-13)16(17)18/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyJXTQWVDJKIWWHJ-GFCCVEGCSA-N
MW321.35 g/mol
LogP3.37
Rot. Bonds5

About [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate

[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate (PubChem CID 102399410) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
PubChem CID102399410
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15NO5S/c1-11-6-8-15(9-7-11)22(19,20)21-12(2)13-4-3-5-14(10-13)16(17)18/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyJXTQWVDJKIWWHJ-GFCCVEGCSA-N
XLogP3.37
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate
CID 90462706
1-(3-nitrophenyl)ethyl sulfite
CID 174614635
1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
CID 139807960
N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
CID 57238089
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841842
N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 164686349

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate (CID 102399410) is [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
The InChIKey is JXTQWVDJKIWWHJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-11-6-8-15(9-7-11)22(19,20)21-12(2)13-4-3-5-14(10-13)16(17)18/h3-10,12H,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate?
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102399410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).