methyl 7-(3-chlorosulfonylphenyl)heptanoate

C14H19ClO4S — CID 134247439

IUPACmethyl 7-(3-chlorosulfonylphenyl)heptanoate
SMILESCOC(=O)CCCCCCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H19ClO4S/c1-19-14(16)10-5-3-2-4-7-12-8-6-9-13(11-12)20(15,17)18/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyJAWBPQPUOHBCDQ-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.28
Rot. Bonds8

About methyl 7-(3-chlorosulfonylphenyl)heptanoate

methyl 7-(3-chlorosulfonylphenyl)heptanoate (PubChem CID 134247439) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is methyl 7-(3-chlorosulfonylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(3-chlorosulfonylphenyl)heptanoate
PubChem CID134247439
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Namemethyl 7-(3-chlorosulfonylphenyl)heptanoate
SMILESCOC(=O)CCCCCCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H19ClO4S/c1-19-14(16)10-5-3-2-4-7-12-8-6-9-13(11-12)20(15,17)18/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyJAWBPQPUOHBCDQ-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
CID 134260908
methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
CID 134247406
methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate
CID 134247376
3-(3-phenylpropyl)benzenesulfonyl chloride
CID 55128748
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 6-(3-octan-4-ylphenyl)hexanoate
CID 143689376
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
CID 145100572
CID 145100572
methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
CID 174575755

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-chlorosulfonylphenyl)heptanoate?
The IUPAC name of methyl 7-(3-chlorosulfonylphenyl)heptanoate (CID 134247439) is methyl 7-(3-chlorosulfonylphenyl)heptanoate.
What is the SMILES notation for methyl 7-(3-chlorosulfonylphenyl)heptanoate?
The canonical SMILES for methyl 7-(3-chlorosulfonylphenyl)heptanoate is COC(=O)CCCCCCc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 7-(3-chlorosulfonylphenyl)heptanoate?
The InChIKey is JAWBPQPUOHBCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-19-14(16)10-5-3-2-4-7-12-8-6-9-13(11-12)20(15,17)18/h6,8-9,11H,2-5,7,10H2,1H3.
What are the key properties of methyl 7-(3-chlorosulfonylphenyl)heptanoate?
methyl 7-(3-chlorosulfonylphenyl)heptanoate has a molecular weight of 318.82 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-chlorosulfonylphenyl)heptanoate is sourced from PubChem (CID 134247439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).