methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate

C14H13ClO4S — CID 11335965

IUPACmethyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C14H13ClO4S/c1-19-14(16)6-7-20(17,18)13-5-3-10-8-12(15)4-2-11(10)9-13/h2-5,8-9H,6-7H2,1H3
InChIKeyIJYWZNPHWUJVLU-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.83
Rot. Bonds4

About methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate

methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate (PubChem CID 11335965) has the molecular formula C14H13ClO4S and a molecular weight of 312.77 g/mol. Its IUPAC name is methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
PubChem CID11335965
Molecular FormulaC14H13ClO4S
Molecular Weight312.77 g/mol
Exact Mass312.02
IUPAC Namemethyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C14H13ClO4S/c1-19-14(16)6-7-20(17,18)13-5-3-10-8-12(15)4-2-11(10)9-13/h2-5,8-9H,6-7H2,1H3
InChIKeyIJYWZNPHWUJVLU-UHFFFAOYSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 9097345
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2646201
2-[(6-chloronaphthalen-2-yl)sulfonylamino]acetamide
CID 70140824
3-(4-chlorophenyl)sulfonyl-N-naphthalen-2-ylpropanamide
CID 2902895
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate
CID 86589750
tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate
CID 66853285
(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 16550533
methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate
CID 61053588
(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 55332110
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate?
The IUPAC name of methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate (CID 11335965) is methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate?
The InChIKey is IJYWZNPHWUJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4S/c1-19-14(16)6-7-20(17,18)13-5-3-10-8-12(15)4-2-11(10)9-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate?
methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate has a molecular weight of 312.77 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate is sourced from PubChem (CID 11335965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).