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

C12H15Cl2NO5S — CID 65012724

IUPAC2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1ccc([N+](=O)[O-])cc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C12H15Cl2NO5S/c1-8(2)9(7-21(14,18)19)6-20-12-4-3-10(15(16)17)5-11(12)13/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNQPHJNYHOXMQNL-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.47
Rot. Bonds7

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

2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (PubChem CID 65012724) has the molecular formula C12H15Cl2NO5S and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
PubChem CID65012724
Molecular FormulaC12H15Cl2NO5S
Molecular Weight356.23 g/mol
Exact Mass355.00
IUPAC Name2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1ccc([N+](=O)[O-])cc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C12H15Cl2NO5S/c1-8(2)9(7-21(14,18)19)6-20-12-4-3-10(15(16)17)5-11(12)13/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNQPHJNYHOXMQNL-UHFFFAOYSA-N
XLogP3.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.47
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-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
CID 65013180
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
2-(2-chloro-4-nitrophenoxy)-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8587936
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7866101

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (CID 65012724) is 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is CC(C)C(COc1ccc([N+](=O)[O-])cc1Cl)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The InChIKey is NQPHJNYHOXMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO5S/c1-8(2)9(7-21(14,18)19)6-20-12-4-3-10(15(16)17)5-11(12)13/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride has a molecular weight of 356.23 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65012724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).