1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene

C14H21FO2S — CID 134893907

IUPAC1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)CCC(C)(C)C)cc1
InChIInChI=1S/C14H21FO2S/c1-11-5-7-12(8-6-11)18(16,17)13(15)9-10-14(2,3)4/h5-8,13H,9-10H2,1-4H3
InChIKeyBDPGZHAHPADLOX-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.89
Rot. Bonds4

About 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene

1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene (PubChem CID 134893907) has the molecular formula C14H21FO2S and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene
PubChem CID134893907
Molecular FormulaC14H21FO2S
Molecular Weight272.39 g/mol
Exact Mass272.12
IUPAC Name1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)CCC(C)(C)C)cc1
InChIInChI=1S/C14H21FO2S/c1-11-5-7-12(8-6-11)18(16,17)13(15)9-10-14(2,3)4/h5-8,13H,9-10H2,1-4H3
InChIKeyBDPGZHAHPADLOX-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Bay 11-7085
CID 5353432
SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
alpha-(Methylsulphonyl)toluene
CID 76562
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene (CID 134893907) is 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(F)CCC(C)(C)C)cc1.
What is the InChIKey of 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene?
The InChIKey is BDPGZHAHPADLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2S/c1-11-5-7-12(8-6-11)18(16,17)13(15)9-10-14(2,3)4/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene?
1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene has a molecular weight of 272.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-4,4-dimethylpentyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 134893907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).