4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride

C10H10Cl3NO5S — CID 107501718

IUPAC4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCCCS(=O)(=O)Cl
InChIInChI=1S/C10H10Cl3NO5S/c11-7-5-9(14(15)16)10(6-8(7)12)19-3-1-2-4-20(13,17)18/h5-6H,1-4H2
InChIKeyDJOFVSLRGUCOQY-UHFFFAOYSA-N
MW362.62 g/mol
LogP3.63
Rot. Bonds7

About 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride

4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride (PubChem CID 107501718) has the molecular formula C10H10Cl3NO5S and a molecular weight of 362.62 g/mol. Its IUPAC name is 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
PubChem CID107501718
Molecular FormulaC10H10Cl3NO5S
Molecular Weight362.62 g/mol
Exact Mass360.93
IUPAC Name4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCCCS(=O)(=O)Cl
InChIInChI=1S/C10H10Cl3NO5S/c11-7-5-9(14(15)16)10(6-8(7)12)19-3-1-2-4-20(13,17)18/h5-6H,1-4H2
InChIKeyDJOFVSLRGUCOQY-UHFFFAOYSA-N
XLogP3.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
CID 107501717
5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
CID 65431695
4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
CID 103202297
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
5-(4,5-dichloro-2-nitrophenoxy)pentanehydrazide
CID 107501706
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
CID 107501777
10-(2,5-dichlorophenoxy)decane-1-sulfonyl chloride
CID 160754302
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride
CID 103484203
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
CID 107499870
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride?
The IUPAC name of 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride (CID 107501718) is 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride.
What is the SMILES notation for 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride?
The canonical SMILES for 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride is O=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCCCS(=O)(=O)Cl.
What is the InChIKey of 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride?
The InChIKey is DJOFVSLRGUCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO5S/c11-7-5-9(14(15)16)10(6-8(7)12)19-3-1-2-4-20(13,17)18/h5-6H,1-4H2.
What are the key properties of 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride?
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride has a molecular weight of 362.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride is sourced from PubChem (CID 107501718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).