2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one

C21H32O4S — CID 71414414

IUPAC2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one
SMILESO=C1CCCCCCCCCCC(O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O4S/c22-18-12-8-5-3-1-2-4-6-11-15-20(23)21(17-16-18)26(24,25)19-13-9-7-10-14-19/h7,9-10,13-14,18,21-22H,1-6,8,11-12,15-17H2
InChIKeyIGLWIBVYVGUQFV-UHFFFAOYSA-N
MW380.55 g/mol
LogP4.45
Rot. Bonds2

About 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one

2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one (PubChem CID 71414414) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one
PubChem CID71414414
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one
SMILESO=C1CCCCCCCCCCC(O)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O4S/c22-18-12-8-5-3-1-2-4-6-11-15-20(23)21(17-16-18)26(24,25)19-13-9-7-10-14-19/h7,9-10,13-14,18,21-22H,1-6,8,11-12,15-17H2
InChIKeyIGLWIBVYVGUQFV-UHFFFAOYSA-N
XLogP4.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one (CID 71414414) is 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one is O=C1CCCCCCCCCCC(O)CCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one?
The InChIKey is IGLWIBVYVGUQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S/c22-18-12-8-5-3-1-2-4-6-11-15-20(23)21(17-16-18)26(24,25)19-13-9-7-10-14-19/h7,9-10,13-14,18,21-22H,1-6,8,11-12,15-17H2.
What are the key properties of 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one?
2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one has a molecular weight of 380.55 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-hydroxycyclopentadecan-1-one is sourced from PubChem (CID 71414414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).