methyl 6-(benzenesulfonyl)-6-chlorohexanoate

C13H17ClO4S — CID 15647913

IUPACmethyl 6-(benzenesulfonyl)-6-chlorohexanoate
SMILESCOC(=O)CCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17ClO4S/c1-18-13(15)10-6-5-9-12(14)19(16,17)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyCVRTVKGKZOXZCB-UHFFFAOYSA-N
MW304.79 g/mol
LogP2.76
Rot. Bonds7

About methyl 6-(benzenesulfonyl)-6-chlorohexanoate

methyl 6-(benzenesulfonyl)-6-chlorohexanoate (PubChem CID 15647913) has the molecular formula C13H17ClO4S and a molecular weight of 304.79 g/mol. Its IUPAC name is methyl 6-(benzenesulfonyl)-6-chlorohexanoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonyl)-6-chlorohexanoate
PubChem CID15647913
Molecular FormulaC13H17ClO4S
Molecular Weight304.79 g/mol
Exact Mass304.05
IUPAC Namemethyl 6-(benzenesulfonyl)-6-chlorohexanoate
SMILESCOC(=O)CCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17ClO4S/c1-18-13(15)10-6-5-9-12(14)19(16,17)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyCVRTVKGKZOXZCB-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 52.76
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'}

Analyze methyl 6-(benzenesulfonyl)-6-chlorohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919
Methyl 6-phenylsulfanylhexanoate
CID 13839703
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
3-Chloro-3-(phenylsulfonyl)propionic acid
CID 20491011
6-Chloro-6-(4-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 20802104
2-(11-Chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium
CID 87123876
Methyl 6-(4-fluorophenyl)sulfinylhexanoate
CID 135365837
Methyl 6-(4-fluorophenyl)sulfonylhexanoate
CID 135365966

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonyl)-6-chlorohexanoate?
The IUPAC name of methyl 6-(benzenesulfonyl)-6-chlorohexanoate (CID 15647913) is methyl 6-(benzenesulfonyl)-6-chlorohexanoate.
What is the SMILES notation for methyl 6-(benzenesulfonyl)-6-chlorohexanoate?
The canonical SMILES for methyl 6-(benzenesulfonyl)-6-chlorohexanoate is COC(=O)CCCCC(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 6-(benzenesulfonyl)-6-chlorohexanoate?
The InChIKey is CVRTVKGKZOXZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-18-13(15)10-6-5-9-12(14)19(16,17)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of methyl 6-(benzenesulfonyl)-6-chlorohexanoate?
methyl 6-(benzenesulfonyl)-6-chlorohexanoate has a molecular weight of 304.79 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonyl)-6-chlorohexanoate is sourced from PubChem (CID 15647913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).