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

C12H15ClFNO5S — CID 114418194

IUPAC3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCc1cc(OCC(C)(C)CS(=O)(=O)Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClFNO5S/c1-8-4-11(9(14)5-10(8)15(16)17)20-6-12(2,3)7-21(13,18)19/h4-5H,6-7H2,1-3H3
InChIKeyNLLCPVDVPAVPDO-UHFFFAOYSA-N
MW339.77 g/mol
LogP3.02
Rot. Bonds6

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

3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (PubChem CID 114418194) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
PubChem CID114418194
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCc1cc(OCC(C)(C)CS(=O)(=O)Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClFNO5S/c1-8-4-11(9(14)5-10(8)15(16)17)20-6-12(2,3)7-21(13,18)19/h4-5H,6-7H2,1-3H3
InChIKeyNLLCPVDVPAVPDO-UHFFFAOYSA-N
XLogP3.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 53.02
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'}

Analyze 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride 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

3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 103484184
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
CID 114417284
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (CID 114418194) is 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is Cc1cc(OCC(C)(C)CS(=O)(=O)Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The InChIKey is NLLCPVDVPAVPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-8-4-11(9(14)5-10(8)15(16)17)20-6-12(2,3)7-21(13,18)19/h4-5H,6-7H2,1-3H3.
What are the key properties of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride has a molecular weight of 339.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is sourced from PubChem (CID 114418194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).