6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol

C22H31BrO4S — CID 70163219

IUPAC6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol
SMILESO=S(=O)(CCCCCCO)CCCCCCOc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C22H31BrO4S/c23-21-11-9-20-18-22(12-10-19(20)17-21)27-14-6-2-4-8-16-28(25,26)15-7-3-1-5-13-24/h9-12,17-18,24H,1-8,13-16H2
InChIKeyYZOLXXJZQLBGQC-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.51
Rot. Bonds14

About 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol

6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol (PubChem CID 70163219) has the molecular formula C22H31BrO4S and a molecular weight of 471.46 g/mol. Its IUPAC name is 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol.

Molecular Properties

Compound Name6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol
PubChem CID70163219
Molecular FormulaC22H31BrO4S
Molecular Weight471.46 g/mol
Exact Mass470.11
IUPAC Name6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol
SMILESO=S(=O)(CCCCCCO)CCCCCCOc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C22H31BrO4S/c23-21-11-9-20-18-22(12-10-19(20)17-21)27-14-6-2-4-8-16-28(25,26)15-7-3-1-5-13-24/h9-12,17-18,24H,1-8,13-16H2
InChIKeyYZOLXXJZQLBGQC-UHFFFAOYSA-N
XLogP5.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol?
The IUPAC name of 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol (CID 70163219) is 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol.
What is the SMILES notation for 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol?
The canonical SMILES for 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol is O=S(=O)(CCCCCCO)CCCCCCOc1ccc2cc(Br)ccc2c1.
What is the InChIKey of 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol?
The InChIKey is YZOLXXJZQLBGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrO4S/c23-21-11-9-20-18-22(12-10-19(20)17-21)27-14-6-2-4-8-16-28(25,26)15-7-3-1-5-13-24/h9-12,17-18,24H,1-8,13-16H2.
What are the key properties of 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol?
6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol has a molecular weight of 471.46 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol is sourced from PubChem (CID 70163219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).