2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one

C20H30O4S — CID 134930990

IUPAC2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
SMILESO=C1CCCCCCCCCC1(CCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O4S/c21-17-11-16-20(25(23,24)18-12-7-6-8-13-18)15-10-5-3-1-2-4-9-14-19(20)22/h6-8,12-13,21H,1-5,9-11,14-17H2
InChIKeyXHJUOMQGZBHPPY-UHFFFAOYSA-N
MW366.52 g/mol
LogP4.07
Rot. Bonds5

About 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one

2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one (PubChem CID 134930990) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
PubChem CID134930990
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
SMILESO=C1CCCCCCCCCC1(CCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O4S/c21-17-11-16-20(25(23,24)18-12-7-6-8-13-18)15-10-5-3-1-2-4-9-14-19(20)22/h6-8,12-13,21H,1-5,9-11,14-17H2
InChIKeyXHJUOMQGZBHPPY-UHFFFAOYSA-N
XLogP4.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one (CID 134930990) is 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one is O=C1CCCCCCCCCC1(CCCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one?
The InChIKey is XHJUOMQGZBHPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4S/c21-17-11-16-20(25(23,24)18-12-7-6-8-13-18)15-10-5-3-1-2-4-9-14-19(20)22/h6-8,12-13,21H,1-5,9-11,14-17H2.
What are the key properties of 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one?
2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one has a molecular weight of 366.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one is sourced from PubChem (CID 134930990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).