methyl 8-(benzenesulfonyl)-8-chlorooctanoate

C15H21ClO4S — CID 15647916

IUPACmethyl 8-(benzenesulfonyl)-8-chlorooctanoate
SMILESCOC(=O)CCCCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H21ClO4S/c1-20-15(17)12-8-3-2-7-11-14(16)21(18,19)13-9-5-4-6-10-13/h4-6,9-10,14H,2-3,7-8,11-12H2,1H3
InChIKeyBKLIQZYOKSOVFR-UHFFFAOYSA-N
MW332.85 g/mol
LogP3.54
Rot. Bonds9

About methyl 8-(benzenesulfonyl)-8-chlorooctanoate

methyl 8-(benzenesulfonyl)-8-chlorooctanoate (PubChem CID 15647916) has the molecular formula C15H21ClO4S and a molecular weight of 332.85 g/mol. Its IUPAC name is methyl 8-(benzenesulfonyl)-8-chlorooctanoate.

Molecular Properties

Compound Namemethyl 8-(benzenesulfonyl)-8-chlorooctanoate
PubChem CID15647916
Molecular FormulaC15H21ClO4S
Molecular Weight332.85 g/mol
Exact Mass332.08
IUPAC Namemethyl 8-(benzenesulfonyl)-8-chlorooctanoate
SMILESCOC(=O)CCCCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H21ClO4S/c1-20-15(17)12-8-3-2-7-11-14(16)21(18,19)13-9-5-4-6-10-13/h4-6,9-10,14H,2-3,7-8,11-12H2,1H3
InChIKeyBKLIQZYOKSOVFR-UHFFFAOYSA-N
XLogP3.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.54
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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Related Compounds

Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Methyl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297683
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Methyl 6-(benzenesulfonyl)-6-chlorohexanoate
CID 15647913
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
2-(11-Chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium
CID 87123876
11-Chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-lambda4-sulfanyl]oxysulfonylacetate
CID 87123877
Methyl 6-(4-fluorophenyl)sulfonylhexanoate
CID 135365966
Methyl 3-(4-fluorophenyl)sulfonyloctanoate
CID 138630561
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
2-(Benzenesulfonyl)octanoic acid
CID 10541053

Frequently Asked Questions

What is the IUPAC name of methyl 8-(benzenesulfonyl)-8-chlorooctanoate?
The IUPAC name of methyl 8-(benzenesulfonyl)-8-chlorooctanoate (CID 15647916) is methyl 8-(benzenesulfonyl)-8-chlorooctanoate.
What is the SMILES notation for methyl 8-(benzenesulfonyl)-8-chlorooctanoate?
The canonical SMILES for methyl 8-(benzenesulfonyl)-8-chlorooctanoate is COC(=O)CCCCCCC(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 8-(benzenesulfonyl)-8-chlorooctanoate?
The InChIKey is BKLIQZYOKSOVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4S/c1-20-15(17)12-8-3-2-7-11-14(16)21(18,19)13-9-5-4-6-10-13/h4-6,9-10,14H,2-3,7-8,11-12H2,1H3.
What are the key properties of methyl 8-(benzenesulfonyl)-8-chlorooctanoate?
methyl 8-(benzenesulfonyl)-8-chlorooctanoate has a molecular weight of 332.85 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(benzenesulfonyl)-8-chlorooctanoate is sourced from PubChem (CID 15647916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).