1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene

C17H16O4S — CID 141496685

IUPAC1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene
SMILESC#CCOc1cccc(OCc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C17H16O4S/c1-3-10-20-15-7-5-8-16(12-15)21-13-14-6-4-9-17(11-14)22(2,18)19/h1,4-9,11-12H,10,13H2,2H3
InChIKeyBUMIRLLTYIFKPS-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.68
Rot. Bonds6

About 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene

1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene (PubChem CID 141496685) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene
PubChem CID141496685
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene
SMILESC#CCOc1cccc(OCc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C17H16O4S/c1-3-10-20-15-7-5-8-16(12-15)21-13-14-6-4-9-17(11-14)22(2,18)19/h1,4-9,11-12H,10,13H2,2H3
InChIKeyBUMIRLLTYIFKPS-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
CID 43612912
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
CID 63746458
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
3-[(3-aminophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 61034603
2-[(3-methoxyphenyl)methoxy]-5-methylsulfonylaniline
CID 43448183
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 30024854
N-methyl-1-[2-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 62486836

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene?
The IUPAC name of 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene (CID 141496685) is 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene.
What is the SMILES notation for 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene?
The canonical SMILES for 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene is C#CCOc1cccc(OCc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene?
The InChIKey is BUMIRLLTYIFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-3-10-20-15-7-5-8-16(12-15)21-13-14-6-4-9-17(11-14)22(2,18)19/h1,4-9,11-12H,10,13H2,2H3.
What are the key properties of 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene?
1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene has a molecular weight of 316.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene is sourced from PubChem (CID 141496685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).