1-methyl-4-pent-4-ynylsulfonylbenzene

C12H14O2S — CID 12928092

IUPAC1-methyl-4-pent-4-ynylsulfonylbenzene
SMILESC#CCCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3
InChIKeyHDLKQHFWGTZZHV-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.18
Rot. Bonds4

About 1-methyl-4-pent-4-ynylsulfonylbenzene

1-methyl-4-pent-4-ynylsulfonylbenzene (PubChem CID 12928092) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-methyl-4-pent-4-ynylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-pent-4-ynylsulfonylbenzene
PubChem CID12928092
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-methyl-4-pent-4-ynylsulfonylbenzene
SMILESC#CCCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3
InChIKeyHDLKQHFWGTZZHV-UHFFFAOYSA-N
XLogP2.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.18
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

1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
4-hex-5-ynylsulfonylaniline
CID 178017326
prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate
CID 89235594
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(4-methylphenyl)sulfonyloxidanium
CID 5175018

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pent-4-ynylsulfonylbenzene?
The IUPAC name of 1-methyl-4-pent-4-ynylsulfonylbenzene (CID 12928092) is 1-methyl-4-pent-4-ynylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-pent-4-ynylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-pent-4-ynylsulfonylbenzene is C#CCCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-pent-4-ynylsulfonylbenzene?
The InChIKey is HDLKQHFWGTZZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3.
What are the key properties of 1-methyl-4-pent-4-ynylsulfonylbenzene?
1-methyl-4-pent-4-ynylsulfonylbenzene has a molecular weight of 222.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pent-4-ynylsulfonylbenzene is sourced from PubChem (CID 12928092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).