3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan

C20H16O3S — CID 141296192

IUPAC3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan
SMILESCC#Cc1cc(CS(=O)(=O)c2ccccc2)ccc1-c1ccoc1
InChIInChI=1S/C20H16O3S/c1-2-6-17-13-16(9-10-20(17)18-11-12-23-14-18)15-24(21,22)19-7-4-3-5-8-19/h3-5,7-14H,15H2,1H3
InChIKeyOKIDJDLIVGYBQZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.29
Rot. Bonds4

About 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan

3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan (PubChem CID 141296192) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan.

Molecular Properties

Compound Name3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan
PubChem CID141296192
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan
SMILESCC#Cc1cc(CS(=O)(=O)c2ccccc2)ccc1-c1ccoc1
InChIInChI=1S/C20H16O3S/c1-2-6-17-13-16(9-10-20(17)18-11-12-23-14-18)15-24(21,22)19-7-4-3-5-8-19/h3-5,7-14H,15H2,1H3
InChIKeyOKIDJDLIVGYBQZ-UHFFFAOYSA-N
XLogP4.29
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan?
The IUPAC name of 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan (CID 141296192) is 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan.
What is the SMILES notation for 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan?
The canonical SMILES for 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan is CC#Cc1cc(CS(=O)(=O)c2ccccc2)ccc1-c1ccoc1.
What is the InChIKey of 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan?
The InChIKey is OKIDJDLIVGYBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-2-6-17-13-16(9-10-20(17)18-11-12-23-14-18)15-24(21,22)19-7-4-3-5-8-19/h3-5,7-14H,15H2,1H3.
What are the key properties of 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan?
3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan has a molecular weight of 336.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan is sourced from PubChem (CID 141296192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).