propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate

C12H17NO5S — CID 139246300

IUPACpropan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-7(2)18-19(16,17)12-9(4)6-8(3)11(10(12)5)13(14)15/h6-7H,1-5H3
InChIKeyOFXGGEOZGUEOIE-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.63
Rot. Bonds4

About propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate

propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate (PubChem CID 139246300) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate
PubChem CID139246300
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namepropan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-7(2)18-19(16,17)12-9(4)6-8(3)11(10(12)5)13(14)15/h6-7H,1-5H3
InChIKeyOFXGGEOZGUEOIE-UHFFFAOYSA-N
XLogP2.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.63
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

methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
CID 104861889
N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide
CID 106441772
4-fluoro-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
CID 101305384
4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107856809
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
(2,4,6-trimethyl-3-nitrophenyl)hydrazine
CID 21431975
4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107326630
2-formyl-3,5-dimethyl-4-nitrophenolate
CID 7176187
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
The IUPAC name of propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate (CID 139246300) is propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate.
What is the SMILES notation for propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
The canonical SMILES for propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OC(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
The InChIKey is OFXGGEOZGUEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7(2)18-19(16,17)12-9(4)6-8(3)11(10(12)5)13(14)15/h6-7H,1-5H3.
What are the key properties of propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate?
propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate has a molecular weight of 287.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 139246300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).