1-methyl-4-oct-1-ynylsulfonylbenzene

C15H20O2S — CID 11482461

IUPAC1-methyl-4-oct-1-ynylsulfonylbenzene
SMILESCCCCCCC#CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O2S/c1-3-4-5-6-7-8-13-18(16,17)15-11-9-14(2)10-12-15/h9-12H,3-7H2,1-2H3
InChIKeyABXDPBBINXQZIJ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.70
Rot. Bonds5

About 1-methyl-4-oct-1-ynylsulfonylbenzene

1-methyl-4-oct-1-ynylsulfonylbenzene (PubChem CID 11482461) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-methyl-4-oct-1-ynylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-oct-1-ynylsulfonylbenzene
PubChem CID11482461
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name1-methyl-4-oct-1-ynylsulfonylbenzene
SMILESCCCCCCC#CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O2S/c1-3-4-5-6-7-8-13-18(16,17)15-11-9-14(2)10-12-15/h9-12H,3-7H2,1-2H3
InChIKeyABXDPBBINXQZIJ-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
Tosylmethyl isocyanide
CID 161915
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
p-Tolyl sulfoxide
CID 15680
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
S-Methyl 4-methylbenzenesulfonothioate
CID 78672

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oct-1-ynylsulfonylbenzene?
The IUPAC name of 1-methyl-4-oct-1-ynylsulfonylbenzene (CID 11482461) is 1-methyl-4-oct-1-ynylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-oct-1-ynylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-oct-1-ynylsulfonylbenzene is CCCCCCC#CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-oct-1-ynylsulfonylbenzene?
The InChIKey is ABXDPBBINXQZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-3-4-5-6-7-8-13-18(16,17)15-11-9-14(2)10-12-15/h9-12H,3-7H2,1-2H3.
What are the key properties of 1-methyl-4-oct-1-ynylsulfonylbenzene?
1-methyl-4-oct-1-ynylsulfonylbenzene has a molecular weight of 264.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oct-1-ynylsulfonylbenzene is sourced from PubChem (CID 11482461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).