1-hept-1-ynylsulfonyl-4-methylbenzene

C14H18O2S — CID 11184278

IUPAC1-hept-1-ynylsulfonyl-4-methylbenzene
SMILESCCCCCC#CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-3-4-5-6-7-12-17(15,16)14-10-8-13(2)9-11-14/h8-11H,3-6H2,1-2H3
InChIKeyCVAGTOGITKNWBR-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.31
Rot. Bonds4

About 1-hept-1-ynylsulfonyl-4-methylbenzene

1-hept-1-ynylsulfonyl-4-methylbenzene (PubChem CID 11184278) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-hept-1-ynylsulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-hept-1-ynylsulfonyl-4-methylbenzene
PubChem CID11184278
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-hept-1-ynylsulfonyl-4-methylbenzene
SMILESCCCCCC#CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-3-4-5-6-7-12-17(15,16)14-10-8-13(2)9-11-14/h8-11H,3-6H2,1-2H3
InChIKeyCVAGTOGITKNWBR-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 1-hept-1-ynylsulfonyl-4-methylbenzene?
The IUPAC name of 1-hept-1-ynylsulfonyl-4-methylbenzene (CID 11184278) is 1-hept-1-ynylsulfonyl-4-methylbenzene.
What is the SMILES notation for 1-hept-1-ynylsulfonyl-4-methylbenzene?
The canonical SMILES for 1-hept-1-ynylsulfonyl-4-methylbenzene is CCCCCC#CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-hept-1-ynylsulfonyl-4-methylbenzene?
The InChIKey is CVAGTOGITKNWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-4-5-6-7-12-17(15,16)14-10-8-13(2)9-11-14/h8-11H,3-6H2,1-2H3.
What are the key properties of 1-hept-1-ynylsulfonyl-4-methylbenzene?
1-hept-1-ynylsulfonyl-4-methylbenzene has a molecular weight of 250.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-ynylsulfonyl-4-methylbenzene is sourced from PubChem (CID 11184278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).