1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene

C16H19ClO2S — CID 165387181

IUPAC1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C=C=C2CC(CCl)C2(C)C)cc1
InChIInChI=1S/C16H19ClO2S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13-10-14(11-17)16(13,2)3/h4-7,9,14H,10-11H2,1-3H3
InChIKeyIGHXLVNBMMKJFX-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.09
Rot. Bonds3

About 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene

1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene (PubChem CID 165387181) has the molecular formula C16H19ClO2S and a molecular weight of 310.85 g/mol. Its IUPAC name is 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene
PubChem CID165387181
Molecular FormulaC16H19ClO2S
Molecular Weight310.85 g/mol
Exact Mass310.08
IUPAC Name1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C=C=C2CC(CCl)C2(C)C)cc1
InChIInChI=1S/C16H19ClO2S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13-10-14(11-17)16(13,2)3/h4-7,9,14H,10-11H2,1-3H3
InChIKeyIGHXLVNBMMKJFX-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.09
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

2-(4-methylphenyl)sulfonylethenone
CID 54505790
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
methane;4-methylbenzenesulfonamide
CID 66673954
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
1-[(Z)-(2,2-difluoro-3,3-dimethylcyclopropylidene)methyl]sulfonyl-4-methylbenzene
CID 102024705
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene (CID 165387181) is 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)C=C=C2CC(CCl)C2(C)C)cc1.
What is the InChIKey of 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene?
The InChIKey is IGHXLVNBMMKJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13-10-14(11-17)16(13,2)3/h4-7,9,14H,10-11H2,1-3H3.
What are the key properties of 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene?
1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene has a molecular weight of 310.85 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(chloromethyl)-2,2-dimethylcyclobutylidene]ethenylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 165387181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).