4-(2-butoxyethylsulfonyl)-2-fluoroaniline

C12H18FNO3S — CID 81187538

IUPAC4-(2-butoxyethylsulfonyl)-2-fluoroaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H18FNO3S/c1-2-3-6-17-7-8-18(15,16)10-4-5-12(14)11(13)9-10/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyBSXWYCYXAAGECP-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.00
Rot. Bonds7

About 4-(2-butoxyethylsulfonyl)-2-fluoroaniline

4-(2-butoxyethylsulfonyl)-2-fluoroaniline (PubChem CID 81187538) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfonyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(2-butoxyethylsulfonyl)-2-fluoroaniline
PubChem CID81187538
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name4-(2-butoxyethylsulfonyl)-2-fluoroaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H18FNO3S/c1-2-3-6-17-7-8-18(15,16)10-4-5-12(14)11(13)9-10/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyBSXWYCYXAAGECP-UHFFFAOYSA-N
XLogP2.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylsulfonyl)-2-fluoroaniline?
The IUPAC name of 4-(2-butoxyethylsulfonyl)-2-fluoroaniline (CID 81187538) is 4-(2-butoxyethylsulfonyl)-2-fluoroaniline.
What is the SMILES notation for 4-(2-butoxyethylsulfonyl)-2-fluoroaniline?
The canonical SMILES for 4-(2-butoxyethylsulfonyl)-2-fluoroaniline is CCCCOCCS(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-(2-butoxyethylsulfonyl)-2-fluoroaniline?
The InChIKey is BSXWYCYXAAGECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-2-3-6-17-7-8-18(15,16)10-4-5-12(14)11(13)9-10/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 4-(2-butoxyethylsulfonyl)-2-fluoroaniline?
4-(2-butoxyethylsulfonyl)-2-fluoroaniline has a molecular weight of 275.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfonyl)-2-fluoroaniline is sourced from PubChem (CID 81187538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).