1-butoxy-4-prop-2-ynylsulfonylbenzene

C13H16O3S — CID 82368851

IUPAC1-butoxy-4-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C13H16O3S/c1-3-5-10-16-12-6-8-13(9-7-12)17(14,15)11-4-2/h2,6-9H,3,5,10-11H2,1H3
InChIKeyVKVDTRYBVDBLLZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.27
Rot. Bonds6

About 1-butoxy-4-prop-2-ynylsulfonylbenzene

1-butoxy-4-prop-2-ynylsulfonylbenzene (PubChem CID 82368851) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-butoxy-4-prop-2-ynylsulfonylbenzene.

Molecular Properties

Compound Name1-butoxy-4-prop-2-ynylsulfonylbenzene
PubChem CID82368851
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name1-butoxy-4-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C13H16O3S/c1-3-5-10-16-12-6-8-13(9-7-12)17(14,15)11-4-2/h2,6-9H,3,5,10-11H2,1H3
InChIKeyVKVDTRYBVDBLLZ-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-but-3-enylsulfonyl-4-butoxybenzene
CID 23466721
4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983819
sodium 4-undecoxybenzenesulfonate
CID 139816425
3-(4-ethylsulfonylphenoxy)propanenitrile
CID 158725112
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
N-[2-(methylamino)ethyl]-4-pentoxybenzenesulfonamide
CID 119973145
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
N-methyl-2-(4-propylsulfonylphenoxy)ethanamine
CID 55065350
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-prop-2-ynylsulfonylbenzene?
The IUPAC name of 1-butoxy-4-prop-2-ynylsulfonylbenzene (CID 82368851) is 1-butoxy-4-prop-2-ynylsulfonylbenzene.
What is the SMILES notation for 1-butoxy-4-prop-2-ynylsulfonylbenzene?
The canonical SMILES for 1-butoxy-4-prop-2-ynylsulfonylbenzene is C#CCS(=O)(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-butoxy-4-prop-2-ynylsulfonylbenzene?
The InChIKey is VKVDTRYBVDBLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-5-10-16-12-6-8-13(9-7-12)17(14,15)11-4-2/h2,6-9H,3,5,10-11H2,1H3.
What are the key properties of 1-butoxy-4-prop-2-ynylsulfonylbenzene?
1-butoxy-4-prop-2-ynylsulfonylbenzene has a molecular weight of 252.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-prop-2-ynylsulfonylbenzene is sourced from PubChem (CID 82368851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).