[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate

C9H11NO5S — CID 134890158

IUPAC[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO5S/c1-7(15-16(2,13)14)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3/t7-/m0/s1
InChIKeyIGMAFPHZTNBADO-ZETCQYMHSA-N
MW245.26 g/mol
LogP1.63
Rot. Bonds4

About [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate

[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate (PubChem CID 134890158) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate
PubChem CID134890158
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO5S/c1-7(15-16(2,13)14)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3/t7-/m0/s1
InChIKeyIGMAFPHZTNBADO-ZETCQYMHSA-N
XLogP1.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.63
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

Hydroxylamine, O-((4-nitrophenyl)methyl)-, hydrochloride (1:1)
CID 74967
Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
CID 20519
2-(4-Nitrophenyl)oxirane
CID 92228
1-(4-Nitrophenyl)glycerol
CID 102764
(R)-2-(4-Nitrophenyl)oxirane
CID 1237170
(1S)-1-(4-nitrophenyl)ethan-1-ol
CID 9815318
Methyl 4-nitrobenzyl ether
CID 316176
4-Nitro-alpha-(nitromethyl)benzenemethanol
CID 10867584
(S)-2-(4-Nitrophenyl)oxirane
CID 1237169
1-(4-Nitrophenyl)ethan-1-ol
CID 592376
1-(4-Nitrophenyl)ethane-1,2-diol
CID 4117200
O-(4-nitrobenzyl)hydroxylamine
CID 74968

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate (CID 134890158) is [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate?
The InChIKey is IGMAFPHZTNBADO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-7(15-16(2,13)14)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate?
[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate has a molecular weight of 245.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 134890158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).