3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

C13H18ClNO5S — CID 64999520

IUPAC3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO5S/c1-9-6-12(10(2)5-11(9)15(16)17)20-7-13(3,4)8-21(14,18)19/h5-6H,7-8H2,1-4H3
InChIKeyCMQVTPRMDMNGJR-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.19
Rot. Bonds6

About 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (PubChem CID 64999520) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
PubChem CID64999520
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(C)(C)CS(=O)(=O)Cl
InChIInChI=1S/C13H18ClNO5S/c1-9-6-12(10(2)5-11(9)15(16)17)20-7-13(3,4)8-21(14,18)19/h5-6H,7-8H2,1-4H3
InChIKeyCMQVTPRMDMNGJR-UHFFFAOYSA-N
XLogP3.19
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.19
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'}

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Related Compounds

3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 103484184
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
CID 64995895
3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999349
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
CID 65011716
2-chloro-6-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine
CID 79243325
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062337
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (CID 64999520) is 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is Cc1cc([N+](=O)[O-])c(C)cc1OCC(C)(C)CS(=O)(=O)Cl.
What is the InChIKey of 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The InChIKey is CMQVTPRMDMNGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-9-6-12(10(2)5-11(9)15(16)17)20-7-13(3,4)8-21(14,18)19/h5-6H,7-8H2,1-4H3.
What are the key properties of 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride has a molecular weight of 335.81 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is sourced from PubChem (CID 64999520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).