1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene

C26H37FO5S — CID 152584278

IUPAC1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)C(OC)(OC)OC
InChIInChI=1S/C26H37FO5S/c1-5-6-7-8-9-10-11-25(26(30-2,31-3)32-4)22-14-12-21(13-15-22)20-33(28,29)24-18-16-23(27)17-19-24/h12-19,25H,5-11,20H2,1-4H3
InChIKeyYUCYTTBWCZDSRF-UHFFFAOYSA-N
MW480.64 g/mol
LogP6.23
Rot. Bonds15

About 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene

1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene (PubChem CID 152584278) has the molecular formula C26H37FO5S and a molecular weight of 480.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene.

Molecular Properties

Compound Name1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene
PubChem CID152584278
Molecular FormulaC26H37FO5S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)C(OC)(OC)OC
InChIInChI=1S/C26H37FO5S/c1-5-6-7-8-9-10-11-25(26(30-2,31-3)32-4)22-14-12-21(13-15-22)20-33(28,29)24-18-16-23(27)17-19-24/h12-19,25H,5-11,20H2,1-4H3
InChIKeyYUCYTTBWCZDSRF-UHFFFAOYSA-N
XLogP6.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene?
The IUPAC name of 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene (CID 152584278) is 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene.
What is the SMILES notation for 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene?
The canonical SMILES for 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene is CCCCCCCCC(c1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)C(OC)(OC)OC.
What is the InChIKey of 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene?
The InChIKey is YUCYTTBWCZDSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO5S/c1-5-6-7-8-9-10-11-25(26(30-2,31-3)32-4)22-14-12-21(13-15-22)20-33(28,29)24-18-16-23(27)17-19-24/h12-19,25H,5-11,20H2,1-4H3.
What are the key properties of 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene?
1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene has a molecular weight of 480.64 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene is sourced from PubChem (CID 152584278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).