2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate

C17H17ClO4S — CID 118140858

IUPAC2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate
SMILESC=C(COS(C)(=O)=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClO4S/c1-13(11-22-23(2,19)20)15-4-3-5-17(10-15)21-12-14-6-8-16(18)9-7-14/h3-10H,1,11-12H2,2H3
InChIKeyUFGCRSRJBISHJM-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.91
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate

2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate (PubChem CID 118140858) has the molecular formula C17H17ClO4S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate
PubChem CID118140858
Molecular FormulaC17H17ClO4S
Molecular Weight352.84 g/mol
Exact Mass352.05
IUPAC Name2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate
SMILESC=C(COS(C)(=O)=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClO4S/c1-13(11-22-23(2,19)20)15-4-3-5-17(10-15)21-12-14-6-8-16(18)9-7-14/h3-10H,1,11-12H2,2H3
InChIKeyUFGCRSRJBISHJM-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 146154395
3-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 24702087
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
3-[(4-chlorophenyl)methoxy]-N-(2-methylpropyl)benzamide
CID 13176390
2-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-ol
CID 118140792
3-[[4-[[3-(dimethylcarbamoyl)phenoxy]methyl]phenyl]methoxy]-N,N-dimethylbenzamide
CID 167758770
[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid
CID 142764738
[3-[(4-chlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63678280
(4-chlorophenyl)-[3-[(3-ethenylphenyl)methoxy]phenyl]methanone
CID 57412670
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
[3-[(4-chlorophenyl)methoxy]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647252
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate?
The IUPAC name of 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate (CID 118140858) is 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate is C=C(COS(C)(=O)=O)c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate?
The InChIKey is UFGCRSRJBISHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4S/c1-13(11-22-23(2,19)20)15-4-3-5-17(10-15)21-12-14-6-8-16(18)9-7-14/h3-10H,1,11-12H2,2H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate?
2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate has a molecular weight of 352.84 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enyl methanesulfonate is sourced from PubChem (CID 118140858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).