4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one

C18H28O4S — CID 13164092

IUPAC4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one
SMILESCCCCCCCC(C(=O)C(C)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O4S/c1-3-4-5-6-10-13-17(18(20)15(2)14-19)23(21,22)16-11-8-7-9-12-16/h7-9,11-12,15,17,19H,3-6,10,13-14H2,1-2H3
InChIKeyOTDCYFJHMYIWMN-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.39
Rot. Bonds11

About 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one

4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one (PubChem CID 13164092) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one
PubChem CID13164092
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one
SMILESCCCCCCCC(C(=O)C(C)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O4S/c1-3-4-5-6-10-13-17(18(20)15(2)14-19)23(21,22)16-11-8-7-9-12-16/h7-9,11-12,15,17,19H,3-6,10,13-14H2,1-2H3
InChIKeyOTDCYFJHMYIWMN-UHFFFAOYSA-N
XLogP3.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
2-(2-Methyl-3-phenylsulfonyl-prop-1-yl)-cyclododecanone
CID 20501202
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
CID 23649649
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one?
The IUPAC name of 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one (CID 13164092) is 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one is CCCCCCCC(C(=O)C(C)CO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one?
The InChIKey is OTDCYFJHMYIWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-3-4-5-6-10-13-17(18(20)15(2)14-19)23(21,22)16-11-8-7-9-12-16/h7-9,11-12,15,17,19H,3-6,10,13-14H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one?
4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one has a molecular weight of 340.49 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one is sourced from PubChem (CID 13164092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).