methyl (E)-4-(benzenesulfonyl)but-3-enoate

C11H12O4S — CID 134877326

IUPACmethyl (E)-4-(benzenesulfonyl)but-3-enoate
SMILESCOC(=O)C/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-15-11(12)8-5-9-16(13,14)10-6-3-2-4-7-10/h2-7,9H,8H2,1H3/b9-5+
InChIKeyCCXCHHWACLONNI-WEVVVXLNSA-N
MW240.28 g/mol
LogP1.54
Rot. Bonds4

About methyl (E)-4-(benzenesulfonyl)but-3-enoate

methyl (E)-4-(benzenesulfonyl)but-3-enoate (PubChem CID 134877326) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl (E)-4-(benzenesulfonyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(benzenesulfonyl)but-3-enoate
PubChem CID134877326
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl (E)-4-(benzenesulfonyl)but-3-enoate
SMILESCOC(=O)C/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-15-11(12)8-5-9-16(13,14)10-6-3-2-4-7-10/h2-7,9H,8H2,1H3/b9-5+
InChIKeyCCXCHHWACLONNI-WEVVVXLNSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
CID 43623308
[(E)-4-deuteriobut-1-enyl]sulfonylbenzene
CID 10655536
methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate
CID 76911618
methyl (Z)-4-phenoxybut-3-enoate
CID 5371920
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene
CID 101203977
1-[(E)-3-(benzenesulfonyl)prop-2-enyl]-4-methoxybenzene
CID 138974571
(2E,4Z)-5-(benzenesulfonyl)penta-2,4-dien-1-ol
CID 100930005
methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate
CID 137292200
methyl (E)-5-(2-fluorophenyl)pent-3-enoate
CID 101147953
methyl (Z)-5-(2-bromophenyl)pent-3-enoate
CID 117267944
methyl (E)-5-(2-methoxyphenyl)pent-3-enoate
CID 101147955

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(benzenesulfonyl)but-3-enoate?
The IUPAC name of methyl (E)-4-(benzenesulfonyl)but-3-enoate (CID 134877326) is methyl (E)-4-(benzenesulfonyl)but-3-enoate.
What is the SMILES notation for methyl (E)-4-(benzenesulfonyl)but-3-enoate?
The canonical SMILES for methyl (E)-4-(benzenesulfonyl)but-3-enoate is COC(=O)C/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-4-(benzenesulfonyl)but-3-enoate?
The InChIKey is CCXCHHWACLONNI-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H12O4S/c1-15-11(12)8-5-9-16(13,14)10-6-3-2-4-7-10/h2-7,9H,8H2,1H3/b9-5+.
What are the key properties of methyl (E)-4-(benzenesulfonyl)but-3-enoate?
methyl (E)-4-(benzenesulfonyl)but-3-enoate has a molecular weight of 240.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(benzenesulfonyl)but-3-enoate is sourced from PubChem (CID 134877326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).