1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene

C19H25ClO2S — CID 166517162

IUPAC1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene
SMILESCC1C=CC=CC1(Cl)S(=O)(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H25ClO2S/c1-15-7-5-6-13-19(15,20)23(21,22)14-12-16-8-10-17(11-9-16)18(2,3)4/h5-11,13,15H,12,14H2,1-4H3
InChIKeyZCMUQWFZORVCEZ-UHFFFAOYSA-N
MW352.93 g/mol
LogP4.64
Rot. Bonds4

About 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene

1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene (PubChem CID 166517162) has the molecular formula C19H25ClO2S and a molecular weight of 352.93 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene
PubChem CID166517162
Molecular FormulaC19H25ClO2S
Molecular Weight352.93 g/mol
Exact Mass352.13
IUPAC Name1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene
SMILESCC1C=CC=CC1(Cl)S(=O)(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H25ClO2S/c1-15-7-5-6-13-19(15,20)23(21,22)14-12-16-8-10-17(11-9-16)18(2,3)4/h5-11,13,15H,12,14H2,1-4H3
InChIKeyZCMUQWFZORVCEZ-UHFFFAOYSA-N
XLogP4.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.93
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate
CID 175455876
1-tert-butyl-4-(4-chloro-3-methylbutyl)benzene
CID 64665458
2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide
CID 110296999
2-[4-(2-methylsulfonylethyl)phenyl]propan-2-ol
CID 117113885
3-(4-tert-butylphenyl)propanal
CID 87303470
N-[2-(4-tert-butylphenyl)ethyl]cyclopropanesulfonamide
CID 59732240
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264
1,6-dimethylcyclohexa-2,4-dien-1-ol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 131712132
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
1-(4-tert-butylphenyl)-3-methylsulfonylbutan-2-amine
CID 115842897
[1-[2-(4-tert-butylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680607

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene (CID 166517162) is 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene is CC1C=CC=CC1(Cl)S(=O)(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene?
The InChIKey is ZCMUQWFZORVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO2S/c1-15-7-5-6-13-19(15,20)23(21,22)14-12-16-8-10-17(11-9-16)18(2,3)4/h5-11,13,15H,12,14H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene?
1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene has a molecular weight of 352.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene is sourced from PubChem (CID 166517162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).