1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

C20H20F6O3S — CID 118218280

IUPAC1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
SMILESCCCCOC(c1ccc(CS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6O3S/c1-2-3-13-29-18(19(21,22)23,20(24,25)26)16-11-9-15(10-12-16)14-30(27,28)17-7-5-4-6-8-17/h4-12H,2-3,13-14H2,1H3
InChIKeyXXNSFGJYSUXHCB-UHFFFAOYSA-N
MW454.43 g/mol
LogP5.80
Rot. Bonds8

About 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene (PubChem CID 118218280) has the molecular formula C20H20F6O3S and a molecular weight of 454.43 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
PubChem CID118218280
Molecular FormulaC20H20F6O3S
Molecular Weight454.43 g/mol
Exact Mass454.10
IUPAC Name1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
SMILESCCCCOC(c1ccc(CS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6O3S/c1-2-3-13-29-18(19(21,22)23,20(24,25)26)16-11-9-15(10-12-16)14-30(27,28)17-7-5-4-6-8-17/h4-12H,2-3,13-14H2,1H3
InChIKeyXXNSFGJYSUXHCB-UHFFFAOYSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The IUPAC name of 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene (CID 118218280) is 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The canonical SMILES for 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene is CCCCOC(c1ccc(CS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The InChIKey is XXNSFGJYSUXHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6O3S/c1-2-3-13-29-18(19(21,22)23,20(24,25)26)16-11-9-15(10-12-16)14-30(27,28)17-7-5-4-6-8-17/h4-12H,2-3,13-14H2,1H3.
What are the key properties of 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene has a molecular weight of 454.43 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene is sourced from PubChem (CID 118218280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).