fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate

C23H27ClFNO4S — CID 175259375

IUPACfluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate
SMILESC=CCS(=O)(=O)N1CCCC(c2ccc(Cl)c(CC(=O)OC)c2)C1.Fc1ccccc1
InChIInChI=1S/C17H22ClNO4S.C6H5F/c1-3-9-24(21,22)19-8-4-5-14(12-19)13-6-7-16(18)15(10-13)11-17(20)23-2;7-6-4-2-1-3-5-6/h3,6-7,10,14H,1,4-5,8-9,11-12H2,2H3;1-5H
InChIKeyQDZBZGLOFZYZEJ-UHFFFAOYSA-N
MW467.99 g/mol
LogP4.58
Rot. Bonds6

About fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate

fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate (PubChem CID 175259375) has the molecular formula C23H27ClFNO4S and a molecular weight of 467.99 g/mol. Its IUPAC name is fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate.

Molecular Properties

Compound Namefluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate
PubChem CID175259375
Molecular FormulaC23H27ClFNO4S
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Namefluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate
SMILESC=CCS(=O)(=O)N1CCCC(c2ccc(Cl)c(CC(=O)OC)c2)C1.Fc1ccccc1
InChIInChI=1S/C17H22ClNO4S.C6H5F/c1-3-9-24(21,22)19-8-4-5-14(12-19)13-6-7-16(18)15(10-13)11-17(20)23-2;7-6-4-2-1-3-5-6/h3,6-7,10,14H,1,4-5,8-9,11-12H2,2H3;1-5H
InChIKeyQDZBZGLOFZYZEJ-UHFFFAOYSA-N
XLogP4.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate?
The IUPAC name of fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate (CID 175259375) is fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate.
What is the SMILES notation for fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate?
The canonical SMILES for fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate is C=CCS(=O)(=O)N1CCCC(c2ccc(Cl)c(CC(=O)OC)c2)C1.Fc1ccccc1.
What is the InChIKey of fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate?
The InChIKey is QDZBZGLOFZYZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4S.C6H5F/c1-3-9-24(21,22)19-8-4-5-14(12-19)13-6-7-16(18)15(10-13)11-17(20)23-2;7-6-4-2-1-3-5-6/h3,6-7,10,14H,1,4-5,8-9,11-12H2,2H3;1-5H.
What are the key properties of fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate?
fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate has a molecular weight of 467.99 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate is sourced from PubChem (CID 175259375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).