1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene

C12H14O3S — CID 123543652

IUPAC1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene
SMILESC=CC(=C)OCc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O3S/c1-4-10(2)15-9-11-6-5-7-12(8-11)16(3,13)14/h4-8H,1-2,9H2,3H3
InChIKeyRWWBWZVSEWNSLW-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.31
Rot. Bonds5

About 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene

1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene (PubChem CID 123543652) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene
PubChem CID123543652
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene
SMILESC=CC(=C)OCc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14O3S/c1-4-10(2)15-9-11-6-5-7-12(8-11)16(3,13)14/h4-8H,1-2,9H2,3H3
InChIKeyRWWBWZVSEWNSLW-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate
CID 138480975
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
2-methyl-1-(3-methylsulfonylphenyl)propan-2-amine
CID 82618444
[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
CID 83926423
N'-[(3-methylsulfonylphenyl)methyl]oxamide
CID 168950555

Frequently Asked Questions

What is the IUPAC name of 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene?
The IUPAC name of 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene (CID 123543652) is 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene?
The canonical SMILES for 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene is C=CC(=C)OCc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene?
The InChIKey is RWWBWZVSEWNSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-4-10(2)15-9-11-6-5-7-12(8-11)16(3,13)14/h4-8H,1-2,9H2,3H3.
What are the key properties of 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene?
1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene has a molecular weight of 238.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene is sourced from PubChem (CID 123543652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).