2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride

C8H6Cl3NO5S — CID 107501717

IUPAC2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCS(=O)(=O)Cl
InChIInChI=1S/C8H6Cl3NO5S/c9-5-3-7(12(13)14)8(4-6(5)10)17-1-2-18(11,15)16/h3-4H,1-2H2
InChIKeyBCRAJDBWJKAFJY-UHFFFAOYSA-N
MW334.56 g/mol
LogP2.85
Rot. Bonds5

About 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride

2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride (PubChem CID 107501717) has the molecular formula C8H6Cl3NO5S and a molecular weight of 334.56 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
PubChem CID107501717
Molecular FormulaC8H6Cl3NO5S
Molecular Weight334.56 g/mol
Exact Mass332.90
IUPAC Name2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCS(=O)(=O)Cl
InChIInChI=1S/C8H6Cl3NO5S/c9-5-3-7(12(13)14)8(4-6(5)10)17-1-2-18(11,15)16/h3-4H,1-2H2
InChIKeyBCRAJDBWJKAFJY-UHFFFAOYSA-N
XLogP2.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.56
LogP ≤ 52.85
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

4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
CID 107501777
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride
CID 103484203
5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
CID 65431695
5-(4,5-dichloro-2-nitrophenoxy)pentanehydrazide
CID 107501706
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
CID 107499870
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-2-methyloxirane
CID 107499464
4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
CID 103202297

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride?
The IUPAC name of 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride (CID 107501717) is 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride.
What is the SMILES notation for 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride?
The canonical SMILES for 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride is O=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCS(=O)(=O)Cl.
What is the InChIKey of 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride?
The InChIKey is BCRAJDBWJKAFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3NO5S/c9-5-3-7(12(13)14)8(4-6(5)10)17-1-2-18(11,15)16/h3-4H,1-2H2.
What are the key properties of 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride?
2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride has a molecular weight of 334.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride is sourced from PubChem (CID 107501717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).