4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid

C21H28O6S — CID 58743760

IUPAC4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
SMILESCc1ccc(OCC(COc2ccc(C)cc2)OCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C21H28O6S/c1-17-5-9-19(10-6-17)26-15-21(25-13-3-4-14-28(22,23)24)16-27-20-11-7-18(2)8-12-20/h5-12,21H,3-4,13-16H2,1-2H3,(H,22,23,24)
InChIKeyYUOPSNXVAIBOAW-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.81
Rot. Bonds12

About 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid

4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid (PubChem CID 58743760) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
PubChem CID58743760
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
SMILESCc1ccc(OCC(COc2ccc(C)cc2)OCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C21H28O6S/c1-17-5-9-19(10-6-17)26-15-21(25-13-3-4-14-28(22,23)24)16-27-20-11-7-18(2)8-12-20/h5-12,21H,3-4,13-16H2,1-2H3,(H,22,23,24)
InChIKeyYUOPSNXVAIBOAW-UHFFFAOYSA-N
XLogP3.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186
2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
CID 142364160
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
10-phenoxydecane-1-sulfonic acid
CID 58984193
3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid
CID 142364176
4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
CID 58914102
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
CID 6331016
CID 6331016

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid?
The IUPAC name of 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid (CID 58743760) is 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid is Cc1ccc(OCC(COc2ccc(C)cc2)OCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid?
The InChIKey is YUOPSNXVAIBOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6S/c1-17-5-9-19(10-6-17)26-15-21(25-13-3-4-14-28(22,23)24)16-27-20-11-7-18(2)8-12-20/h5-12,21H,3-4,13-16H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid?
4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid has a molecular weight of 408.52 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid is sourced from PubChem (CID 58743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).