but-1-enyl benzenesulfonate

C10H12O3S — CID 142644575

IUPACbut-1-enyl benzenesulfonate
SMILESCCC=COS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h3-9H,2H2,1H3
InChIKeyGRYNBAVIBVAOTH-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.32
Rot. Bonds4

About but-1-enyl benzenesulfonate

but-1-enyl benzenesulfonate (PubChem CID 142644575) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is but-1-enyl benzenesulfonate.

Molecular Properties

Compound Namebut-1-enyl benzenesulfonate
PubChem CID142644575
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Namebut-1-enyl benzenesulfonate
SMILESCCC=COS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h3-9H,2H2,1H3
InChIKeyGRYNBAVIBVAOTH-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
benzenesulfonic acid;but-1-ene-1-sulfonic acid
CID 162058011
CID 88835909
CID 88835909
[(E)-non-3-enyl] benzenesulfonate
CID 102487248
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[(E)-2-ethoxyethenyl]sulfonylbenzene
CID 13177777
benzenesulfonyl methanimidate
CID 163764192
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
ethenoxyethene;ethenyl benzenesulfonate
CID 175360719
[(Z)-but-1-enoxy]benzene;ethane
CID 143220778
propylsulfonyl benzenesulfonate
CID 174788373
[(E)-3-[(E)-but-1-enoxy]prop-1-enyl]benzene
CID 10726289

Frequently Asked Questions

What is the IUPAC name of but-1-enyl benzenesulfonate?
The IUPAC name of but-1-enyl benzenesulfonate (CID 142644575) is but-1-enyl benzenesulfonate.
What is the SMILES notation for but-1-enyl benzenesulfonate?
The canonical SMILES for but-1-enyl benzenesulfonate is CCC=COS(=O)(=O)c1ccccc1.
What is the InChIKey of but-1-enyl benzenesulfonate?
The InChIKey is GRYNBAVIBVAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h3-9H,2H2,1H3.
What are the key properties of but-1-enyl benzenesulfonate?
but-1-enyl benzenesulfonate has a molecular weight of 212.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl benzenesulfonate is sourced from PubChem (CID 142644575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).