1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane

C18H30O2S — CID 158478710

IUPAC1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane
SMILESC.C=CS(=O)(=O)Cc1ccc(C(CC(C)C)C(C)C)cc1
InChIInChI=1S/C17H26O2S.CH4/c1-6-20(18,19)12-15-7-9-16(10-8-15)17(14(4)5)11-13(2)3;/h6-10,13-14,17H,1,11-12H2,2-5H3;1H4
InChIKeyHHGJBGMXFQFWMP-UHFFFAOYSA-N
MW310.50 g/mol
LogP5.17
Rot. Bonds7

About 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane

1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane (PubChem CID 158478710) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane.

Molecular Properties

Compound Name1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane
PubChem CID158478710
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane
SMILESC.C=CS(=O)(=O)Cc1ccc(C(CC(C)C)C(C)C)cc1
InChIInChI=1S/C17H26O2S.CH4/c1-6-20(18,19)12-15-7-9-16(10-8-15)17(14(4)5)11-13(2)3;/h6-10,13-14,17H,1,11-12H2,2-5H3;1H4
InChIKeyHHGJBGMXFQFWMP-UHFFFAOYSA-N
XLogP5.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Thiophene, tetrahydro-3-phenyl-, 1-oxide
CID 583027
alpha-(Methylsulphonyl)toluene
CID 76562
Potassium Xylenesulfonate
CID 23689308
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
alpha-(Methylsulphinyl)toluene
CID 69991
Dithiipin-1,1,4,4-tetroxide analogue 7
CID 9947811
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
((1E)-2-(Methylsulfonyl)ethenyl)benzene
CID 5369327
4-Phenyl-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 12661232
7-Phenylheptane-1-sulfonyl fluoride
CID 25017077
8-Phenyloctane-1-sulfonyl fluoride
CID 25017078
3-Phenyl-2,3-dihydrothiophene 1,1-dioxide
CID 282950

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane?
The IUPAC name of 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane (CID 158478710) is 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane.
What is the SMILES notation for 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane?
The canonical SMILES for 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane is C.C=CS(=O)(=O)Cc1ccc(C(CC(C)C)C(C)C)cc1.
What is the InChIKey of 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane?
The InChIKey is HHGJBGMXFQFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S.CH4/c1-6-20(18,19)12-15-7-9-16(10-8-15)17(14(4)5)11-13(2)3;/h6-10,13-14,17H,1,11-12H2,2-5H3;1H4.
What are the key properties of 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane?
1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane has a molecular weight of 310.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylhexan-3-yl)-4-(ethenylsulfonylmethyl)benzene;methane is sourced from PubChem (CID 158478710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).