1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene

C21H25FO2S — CID 174560866

IUPAC1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene
SMILESC=CC(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C21H25FO2S/c1-6-20(16-7-10-18(22)11-8-16)25(23,24)21-12-9-17(14(2)3)13-19(21)15(4)5/h6-15,20H,1H2,2-5H3
InChIKeyISPPQEFNCAXNEM-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.77
Rot. Bonds6

About 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene

1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene (PubChem CID 174560866) has the molecular formula C21H25FO2S and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene
PubChem CID174560866
Molecular FormulaC21H25FO2S
Molecular Weight360.49 g/mol
Exact Mass360.16
IUPAC Name1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene
SMILESC=CC(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C21H25FO2S/c1-6-20(16-7-10-18(22)11-8-16)25(23,24)21-12-9-17(14(2)3)13-19(21)15(4)5/h6-15,20H,1H2,2-5H3
InChIKeyISPPQEFNCAXNEM-UHFFFAOYSA-N
XLogP5.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560865
1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560883
deuterium monohydride;1-fluoro-4-propan-2-ylbenzene
CID 167565011
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
2-ethenyl-1,3,5-tri(propan-2-yl)benzene
CID 12920624
1,2-difluoro-4-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 169242567
1-chloro-2-[1-(2-chloro-4-fluorophenyl)ethyl]-4-propan-2-ylbenzene
CID 170073168
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate
CID 175284846

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene (CID 174560866) is 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene is C=CC(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene?
The InChIKey is ISPPQEFNCAXNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2S/c1-6-20(16-7-10-18(22)11-8-16)25(23,24)21-12-9-17(14(2)3)13-19(21)15(4)5/h6-15,20H,1H2,2-5H3.
What are the key properties of 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene?
1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene has a molecular weight of 360.49 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene is sourced from PubChem (CID 174560866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).