1-(2-methylidenehexyl)-4-methylsulfonylbenzene

C14H20O2S — CID 102108098

IUPAC1-(2-methylidenehexyl)-4-methylsulfonylbenzene
SMILESC=C(CCCC)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O2S/c1-4-5-6-12(2)11-13-7-9-14(10-8-13)17(3,15)16/h7-10H,2,4-6,11H2,1,3H3
InChIKeySUBHTVJDPQVXRC-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.38
Rot. Bonds6

About 1-(2-methylidenehexyl)-4-methylsulfonylbenzene

1-(2-methylidenehexyl)-4-methylsulfonylbenzene (PubChem CID 102108098) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-methylidenehexyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-methylidenehexyl)-4-methylsulfonylbenzene
PubChem CID102108098
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(2-methylidenehexyl)-4-methylsulfonylbenzene
SMILESC=C(CCCC)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O2S/c1-4-5-6-12(2)11-13-7-9-14(10-8-13)17(3,15)16/h7-10H,2,4-6,11H2,1,3H3
InChIKeySUBHTVJDPQVXRC-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
Tosylmethyl isocyanide
CID 161915
Sodium Dodecylbenzenesulfonate
CID 23662403
4-Toluenesulfonyl chloride
CID 7397
Methyl p-toluenesulfonate
CID 6645
4-Ethylbenzenesulfonic acid
CID 7402
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Sodium p-decylbenzenesulfonate
CID 23671430
Bay 11-7085
CID 5353432
SC-57666
CID 443373
p-Dodecylbenzenesulfonic acid
CID 8485
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenehexyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(2-methylidenehexyl)-4-methylsulfonylbenzene (CID 102108098) is 1-(2-methylidenehexyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(2-methylidenehexyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(2-methylidenehexyl)-4-methylsulfonylbenzene is C=C(CCCC)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylidenehexyl)-4-methylsulfonylbenzene?
The InChIKey is SUBHTVJDPQVXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-5-6-12(2)11-13-7-9-14(10-8-13)17(3,15)16/h7-10H,2,4-6,11H2,1,3H3.
What are the key properties of 1-(2-methylidenehexyl)-4-methylsulfonylbenzene?
1-(2-methylidenehexyl)-4-methylsulfonylbenzene has a molecular weight of 252.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenehexyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 102108098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).