2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one

C22H34O4S — CID 71414413

IUPAC2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one
SMILESCC1CC(O)CCCCCCCCCCC(=O)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O4S/c1-18-17-19(23)13-9-6-4-2-3-5-7-12-16-21(24)22(18)27(25,26)20-14-10-8-11-15-20/h8,10-11,14-15,18-19,22-23H,2-7,9,12-13,16-17H2,1H3
InChIKeyRLFGJUMKBVXEHH-UHFFFAOYSA-N
MW394.58 g/mol
LogP4.70
Rot. Bonds2

About 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one

2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one (PubChem CID 71414413) has the molecular formula C22H34O4S and a molecular weight of 394.58 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one
PubChem CID71414413
Molecular FormulaC22H34O4S
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one
SMILESCC1CC(O)CCCCCCCCCCC(=O)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O4S/c1-18-17-19(23)13-9-6-4-2-3-5-7-12-16-21(24)22(18)27(25,26)20-14-10-8-11-15-20/h8,10-11,14-15,18-19,22-23H,2-7,9,12-13,16-17H2,1H3
InChIKeyRLFGJUMKBVXEHH-UHFFFAOYSA-N
XLogP4.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one (CID 71414413) is 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one is CC1CC(O)CCCCCCCCCCC(=O)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one?
The InChIKey is RLFGJUMKBVXEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4S/c1-18-17-19(23)13-9-6-4-2-3-5-7-12-16-21(24)22(18)27(25,26)20-14-10-8-11-15-20/h8,10-11,14-15,18-19,22-23H,2-7,9,12-13,16-17H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one?
2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one has a molecular weight of 394.58 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one is sourced from PubChem (CID 71414413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).