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

C21H25Cl2FO4S2 — CID 174560865

IUPAC1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
SMILESC=CC(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1C(C)C.O=S(=O)(Cl)Cl
InChIInChI=1S/C21H25FO2S.Cl2O2S/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;1-5(2,3)4/h6-15,20H,1H2,2-5H3;
InChIKeyJYLLSFBZZNRQRT-UHFFFAOYSA-N
MW495.47 g/mol
LogP6.48
Rot. Bonds6

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

1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride (PubChem CID 174560865) has the molecular formula C21H25Cl2FO4S2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
PubChem CID174560865
Molecular FormulaC21H25Cl2FO4S2
Molecular Weight495.47 g/mol
Exact Mass494.06
IUPAC Name1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
SMILESC=CC(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1C(C)C.O=S(=O)(Cl)Cl
InChIInChI=1S/C21H25FO2S.Cl2O2S/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;1-5(2,3)4/h6-15,20H,1H2,2-5H3;
InChIKeyJYLLSFBZZNRQRT-UHFFFAOYSA-N
XLogP6.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene
CID 174560866
1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560883
1-chloro-2-[1-(2-chloro-4-fluorophenyl)ethyl]-4-propan-2-ylbenzene
CID 170073168
deuterium monohydride;1-fluoro-4-propan-2-ylbenzene
CID 167565011
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
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
5-(4-fluorophenyl)sulfonyl-2-propan-2-ylbenzenesulfonyl chloride
CID 57430825
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
dimethyl 4,6-di(propan-2-yl)benzene-1,3-disulfonate
CID 135297196

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride?
The IUPAC name of 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride (CID 174560865) is 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride.
What is the SMILES notation for 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride?
The canonical SMILES for 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride is C=CC(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1C(C)C.O=S(=O)(Cl)Cl.
What is the InChIKey of 1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride?
The InChIKey is JYLLSFBZZNRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2S.Cl2O2S/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;1-5(2,3)4/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;sulfuryl dichloride?
1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride has a molecular weight of 495.47 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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;sulfuryl dichloride is sourced from PubChem (CID 174560865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).