1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene

C13H19FO2S — CID 134893790

IUPAC1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)CCC(C)C)cc1
InChIInChI=1S/C13H19FO2S/c1-10(2)4-9-13(14)17(15,16)12-7-5-11(3)6-8-12/h5-8,10,13H,4,9H2,1-3H3
InChIKeySSOMSYFWZVTAMX-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.50
Rot. Bonds5

About 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene

1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene (PubChem CID 134893790) has the molecular formula C13H19FO2S and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene
PubChem CID134893790
Molecular FormulaC13H19FO2S
Molecular Weight258.36 g/mol
Exact Mass258.11
IUPAC Name1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)CCC(C)C)cc1
InChIInChI=1S/C13H19FO2S/c1-10(2)4-9-13(14)17(15,16)12-7-5-11(3)6-8-12/h5-8,10,13H,4,9H2,1-3H3
InChIKeySSOMSYFWZVTAMX-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.50
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
SC-57666
CID 443373
Fluoresone
CID 71814
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
S-Methyl 4-methylbenzenesulfonothioate
CID 78672
alpha-(Methylsulphonyl)toluene
CID 76562
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene (CID 134893790) is 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(F)CCC(C)C)cc1.
What is the InChIKey of 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene?
The InChIKey is SSOMSYFWZVTAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2S/c1-10(2)4-9-13(14)17(15,16)12-7-5-11(3)6-8-12/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene?
1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene has a molecular weight of 258.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-4-methylpentyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 134893790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).