[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate

C11H15NO8S2 — CID 125463050

IUPAC[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1cc([N+](=O)[O-])ccc1COS(C)(=O)=O
InChIInChI=1S/C11H15NO8S2/c1-8(20-22(3,17)18)11-6-10(12(13)14)5-4-9(11)7-19-21(2,15)16/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyAMTMHKCUZYPILL-QMMMGPOBSA-N
MW353.37 g/mol
LogP1.11
Rot. Bonds7

About [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate

[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate (PubChem CID 125463050) has the molecular formula C11H15NO8S2 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate
PubChem CID125463050
Molecular FormulaC11H15NO8S2
Molecular Weight353.37 g/mol
Exact Mass353.02
IUPAC Name[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1cc([N+](=O)[O-])ccc1COS(C)(=O)=O
InChIInChI=1S/C11H15NO8S2/c1-8(20-22(3,17)18)11-6-10(12(13)14)5-4-9(11)7-19-21(2,15)16/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyAMTMHKCUZYPILL-QMMMGPOBSA-N
XLogP1.11
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate
CID 159137370
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate
CID 58860353
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid
CID 134658394
(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate
CID 175563356

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate?
The IUPAC name of [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate (CID 125463050) is [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate.
What is the SMILES notation for [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate?
The canonical SMILES for [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate is C[C@H](OS(C)(=O)=O)c1cc([N+](=O)[O-])ccc1COS(C)(=O)=O.
What is the InChIKey of [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate?
The InChIKey is AMTMHKCUZYPILL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO8S2/c1-8(20-22(3,17)18)11-6-10(12(13)14)5-4-9(11)7-19-21(2,15)16/h4-6,8H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate?
[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate has a molecular weight of 353.37 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate is sourced from PubChem (CID 125463050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).