1-methyl-4-undec-2-ynylsulfonylbenzene

C18H26O2S — CID 14709873

IUPAC1-methyl-4-undec-2-ynylsulfonylbenzene
SMILESCCCCCCCCC#CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-3-4-5-6-7-8-9-10-11-16-21(19,20)18-14-12-17(2)13-15-18/h12-15H,3-9,16H2,1-2H3
InChIKeyQAGHTICVWSHLEQ-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.52
Rot. Bonds8

About 1-methyl-4-undec-2-ynylsulfonylbenzene

1-methyl-4-undec-2-ynylsulfonylbenzene (PubChem CID 14709873) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-methyl-4-undec-2-ynylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-undec-2-ynylsulfonylbenzene
PubChem CID14709873
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name1-methyl-4-undec-2-ynylsulfonylbenzene
SMILESCCCCCCCCC#CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-3-4-5-6-7-8-9-10-11-16-21(19,20)18-14-12-17(2)13-15-18/h12-15H,3-9,16H2,1-2H3
InChIKeyQAGHTICVWSHLEQ-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
p-Tolyl methyl sulfone
CID 18521
Tosylacetonitrile
CID 79776

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-undec-2-ynylsulfonylbenzene?
The IUPAC name of 1-methyl-4-undec-2-ynylsulfonylbenzene (CID 14709873) is 1-methyl-4-undec-2-ynylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-undec-2-ynylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-undec-2-ynylsulfonylbenzene is CCCCCCCCC#CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-undec-2-ynylsulfonylbenzene?
The InChIKey is QAGHTICVWSHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-3-4-5-6-7-8-9-10-11-16-21(19,20)18-14-12-17(2)13-15-18/h12-15H,3-9,16H2,1-2H3.
What are the key properties of 1-methyl-4-undec-2-ynylsulfonylbenzene?
1-methyl-4-undec-2-ynylsulfonylbenzene has a molecular weight of 306.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-undec-2-ynylsulfonylbenzene is sourced from PubChem (CID 14709873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).