methyl 9-(benzenesulfonyl)-12-oxotridecanoate

C20H30O5S — CID 134907521

IUPACmethyl 9-(benzenesulfonyl)-12-oxotridecanoate
SMILESCOC(=O)CCCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O5S/c1-17(21)15-16-19(26(23,24)18-11-8-6-9-12-18)13-7-4-3-5-10-14-20(22)25-2/h6,8-9,11-12,19H,3-5,7,10,13-16H2,1-2H3
InChIKeyLFMQNRRGUZJZQR-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.10
Rot. Bonds13

About methyl 9-(benzenesulfonyl)-12-oxotridecanoate

methyl 9-(benzenesulfonyl)-12-oxotridecanoate (PubChem CID 134907521) has the molecular formula C20H30O5S and a molecular weight of 382.52 g/mol. Its IUPAC name is methyl 9-(benzenesulfonyl)-12-oxotridecanoate.

Molecular Properties

Compound Namemethyl 9-(benzenesulfonyl)-12-oxotridecanoate
PubChem CID134907521
Molecular FormulaC20H30O5S
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Namemethyl 9-(benzenesulfonyl)-12-oxotridecanoate
SMILESCOC(=O)CCCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O5S/c1-17(21)15-16-19(26(23,24)18-11-8-6-9-12-18)13-7-4-3-5-10-14-20(22)25-2/h6,8-9,11-12,19H,3-5,7,10,13-16H2,1-2H3
InChIKeyLFMQNRRGUZJZQR-UHFFFAOYSA-N
XLogP4.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-(Phenylthio)undecanoic acid
CID 4109674
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
3-(Benzenesulfonyl)-1,1,1-trifluorodecan-2-one
CID 12159891
Methyl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297683
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Methyl 6-(benzenesulfonyl)-6-chlorohexanoate
CID 15647913
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
2-Phenylsulfanyldecanoic acid
CID 12475805

Frequently Asked Questions

What is the IUPAC name of methyl 9-(benzenesulfonyl)-12-oxotridecanoate?
The IUPAC name of methyl 9-(benzenesulfonyl)-12-oxotridecanoate (CID 134907521) is methyl 9-(benzenesulfonyl)-12-oxotridecanoate.
What is the SMILES notation for methyl 9-(benzenesulfonyl)-12-oxotridecanoate?
The canonical SMILES for methyl 9-(benzenesulfonyl)-12-oxotridecanoate is COC(=O)CCCCCCCC(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 9-(benzenesulfonyl)-12-oxotridecanoate?
The InChIKey is LFMQNRRGUZJZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5S/c1-17(21)15-16-19(26(23,24)18-11-8-6-9-12-18)13-7-4-3-5-10-14-20(22)25-2/h6,8-9,11-12,19H,3-5,7,10,13-16H2,1-2H3.
What are the key properties of methyl 9-(benzenesulfonyl)-12-oxotridecanoate?
methyl 9-(benzenesulfonyl)-12-oxotridecanoate has a molecular weight of 382.52 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(benzenesulfonyl)-12-oxotridecanoate is sourced from PubChem (CID 134907521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).