3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride

C12H16ClNO5S — CID 65013180

IUPAC3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
SMILESCC(C)C(COc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO5S/c1-9(2)10(8-20(13,17)18)7-19-12-5-3-11(4-6-12)14(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyPWPWWZJCHLVTFR-UHFFFAOYSA-N
MW321.78 g/mol
LogP2.81
Rot. Bonds7

About 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride

3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride (PubChem CID 65013180) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
PubChem CID65013180
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
SMILESCC(C)C(COc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cl
InChIInChI=1S/C12H16ClNO5S/c1-9(2)10(8-20(13,17)18)7-19-12-5-3-11(4-6-12)14(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyPWPWWZJCHLVTFR-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 52.81
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

2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012724
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 103589524
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
CID 64631837
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-nitro-4-octadecoxybenzene
CID 4258205
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride?
The IUPAC name of 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride (CID 65013180) is 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride?
The canonical SMILES for 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride is CC(C)C(COc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cl.
What is the InChIKey of 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride?
The InChIKey is PWPWWZJCHLVTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-9(2)10(8-20(13,17)18)7-19-12-5-3-11(4-6-12)14(15)16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride?
3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride has a molecular weight of 321.78 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 65013180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).