2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate

C16H20O4S — CID 21301478

IUPAC2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)Cc1ccco1
InChIInChI=1S/C16H20O4S/c1-3-14(11-15-5-4-10-19-15)12-20-21(17,18)16-8-6-13(2)7-9-16/h4-10,14H,3,11-12H2,1-2H3
InChIKeyVQSGMIWPEUMPPG-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.56
Rot. Bonds7

About 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate

2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate (PubChem CID 21301478) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate
PubChem CID21301478
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)Cc1ccco1
InChIInChI=1S/C16H20O4S/c1-3-14(11-15-5-4-10-19-15)12-20-21(17,18)16-8-6-13(2)7-9-16/h4-10,14H,3,11-12H2,1-2H3
InChIKeyVQSGMIWPEUMPPG-UHFFFAOYSA-N
XLogP3.56
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2-(furan-2-ylmethyl)butan-1-amine
CID 13029329
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2-(furan-2-ylmethyl)-3-(4-methylphenoxy)propan-1-ol
CID 117246279
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 46222294
2-(furan-2-ylmethyl)-N-methylbutan-1-amine
CID 62998864
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate (CID 21301478) is 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccc(C)cc1)Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate?
The InChIKey is VQSGMIWPEUMPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-3-14(11-15-5-4-10-19-15)12-20-21(17,18)16-8-6-13(2)7-9-16/h4-10,14H,3,11-12H2,1-2H3.
What are the key properties of 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate?
2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate has a molecular weight of 308.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21301478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).