4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride

C11H14ClNO6S — CID 103202297

IUPAC4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
SMILESCOc1ccc(OCCCCS(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO6S/c1-18-11-5-4-9(8-10(11)13(14)15)19-6-2-3-7-20(12,16)17/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQZFIGUGBSJYPMC-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.33
Rot. Bonds8

About 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride

4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride (PubChem CID 103202297) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
PubChem CID103202297
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
SMILESCOc1ccc(OCCCCS(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO6S/c1-18-11-5-4-9(8-10(11)13(14)15)19-6-2-3-7-20(12,16)17/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQZFIGUGBSJYPMC-UHFFFAOYSA-N
XLogP2.33
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 4-(4-methoxy-3-nitrophenoxy)butane-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

2-[2-(4-methoxy-3-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103202309
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593
5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
CID 65431695
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849
4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
CID 103201867
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
6-[(4-methoxy-3-nitrophenoxy)methyl]pyridin-2-amine
CID 103202243
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
CID 103201508
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride?
The IUPAC name of 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride (CID 103202297) is 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride?
The canonical SMILES for 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride is COc1ccc(OCCCCS(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride?
The InChIKey is QZFIGUGBSJYPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-18-11-5-4-9(8-10(11)13(14)15)19-6-2-3-7-20(12,16)17/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride?
4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride has a molecular weight of 323.75 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride is sourced from PubChem (CID 103202297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).