2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene

C13H16Cl2O2S — CID 123509149

IUPAC2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene
SMILESCCC(C)=C(C)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O2S/c1-4-9(2)10(3)18(16,17)8-11-5-6-12(14)7-13(11)15/h5-7H,4,8H2,1-3H3
InChIKeyBSRFJBKVMYRBFK-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.61
Rot. Bonds4

About 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene

2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene (PubChem CID 123509149) has the molecular formula C13H16Cl2O2S and a molecular weight of 307.24 g/mol. Its IUPAC name is 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene
PubChem CID123509149
Molecular FormulaC13H16Cl2O2S
Molecular Weight307.24 g/mol
Exact Mass306.02
IUPAC Name2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene
SMILESCCC(C)=C(C)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O2S/c1-4-9(2)10(3)18(16,17)8-11-5-6-12(14)7-13(11)15/h5-7H,4,8H2,1-3H3
InChIKeyBSRFJBKVMYRBFK-UHFFFAOYSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfonyl]ethanol
CID 82181727
3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide
CID 68949500
(2S)-3-[(2,4-dichlorophenyl)methylsulfonyl]propane-1,2-diol
CID 95973022
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
1-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 4616103
1-(2,4-dichlorophenyl)-N-(2-fluoroethyl)methanesulfonamide
CID 59623734
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949603
6-[(2,4-dichlorophenyl)methylsulfonyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
CID 70108899
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949604
methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate
CID 22592997

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene?
The IUPAC name of 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene (CID 123509149) is 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene?
The canonical SMILES for 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene is CCC(C)=C(C)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene?
The InChIKey is BSRFJBKVMYRBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2S/c1-4-9(2)10(3)18(16,17)8-11-5-6-12(14)7-13(11)15/h5-7H,4,8H2,1-3H3.
What are the key properties of 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene?
2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene has a molecular weight of 307.24 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene is sourced from PubChem (CID 123509149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).