methyl 7-(benzenesulfonyl)-7-chloroheptanoate

C14H19ClO4S — CID 134907519

IUPACmethyl 7-(benzenesulfonyl)-7-chloroheptanoate
SMILESCOC(=O)CCCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19ClO4S/c1-19-14(16)11-7-3-6-10-13(15)20(17,18)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3
InChIKeyAJQYRXGVRLDVMF-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.15
Rot. Bonds8

About methyl 7-(benzenesulfonyl)-7-chloroheptanoate

methyl 7-(benzenesulfonyl)-7-chloroheptanoate (PubChem CID 134907519) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is methyl 7-(benzenesulfonyl)-7-chloroheptanoate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfonyl)-7-chloroheptanoate
PubChem CID134907519
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Namemethyl 7-(benzenesulfonyl)-7-chloroheptanoate
SMILESCOC(=O)CCCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19ClO4S/c1-19-14(16)11-7-3-6-10-13(15)20(17,18)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3
InChIKeyAJQYRXGVRLDVMF-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfonyl)-7-chloroheptanoate?
The IUPAC name of methyl 7-(benzenesulfonyl)-7-chloroheptanoate (CID 134907519) is methyl 7-(benzenesulfonyl)-7-chloroheptanoate.
What is the SMILES notation for methyl 7-(benzenesulfonyl)-7-chloroheptanoate?
The canonical SMILES for methyl 7-(benzenesulfonyl)-7-chloroheptanoate is COC(=O)CCCCCC(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 7-(benzenesulfonyl)-7-chloroheptanoate?
The InChIKey is AJQYRXGVRLDVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-19-14(16)11-7-3-6-10-13(15)20(17,18)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3.
What are the key properties of methyl 7-(benzenesulfonyl)-7-chloroheptanoate?
methyl 7-(benzenesulfonyl)-7-chloroheptanoate has a molecular weight of 318.82 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfonyl)-7-chloroheptanoate is sourced from PubChem (CID 134907519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).