4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride

C11H12ClNO5S — CID 82910542

IUPAC4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESC=CC(C)Oc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5S/c1-4-8(3)18-10-5-7(2)11(19(12,16)17)6-9(10)13(14)15/h4-6,8H,1H2,2-3H3
InChIKeyDYKBISIHCUWFRO-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.78
Rot. Bonds5

About 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride

4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 82910542) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID82910542
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESC=CC(C)Oc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5S/c1-4-8(3)18-10-5-7(2)11(19(12,16)17)6-9(10)13(14)15/h4-6,8H,1H2,2-3H3
InChIKeyDYKBISIHCUWFRO-UHFFFAOYSA-N
XLogP2.78
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl 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

4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride (CID 82910542) is 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride is C=CC(C)Oc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is DYKBISIHCUWFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-4-8(3)18-10-5-7(2)11(19(12,16)17)6-9(10)13(14)15/h4-6,8H,1H2,2-3H3.
What are the key properties of 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride?
4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 305.74 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82910542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).