4-(4-heptoxyphenoxy)butane-1-sulfonic acid

C17H28O5S — CID 58983762

IUPAC4-(4-heptoxyphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCOc1ccc(OCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H28O5S/c1-2-3-4-5-6-13-21-16-9-11-17(12-10-16)22-14-7-8-15-23(18,19)20/h9-12H,2-8,13-15H2,1H3,(H,18,19,20)
InChIKeyZBZXRNKLCWFNBO-UHFFFAOYSA-N
MW344.47 g/mol
LogP4.08
Rot. Bonds13

About 4-(4-heptoxyphenoxy)butane-1-sulfonic acid

4-(4-heptoxyphenoxy)butane-1-sulfonic acid (PubChem CID 58983762) has the molecular formula C17H28O5S and a molecular weight of 344.47 g/mol. Its IUPAC name is 4-(4-heptoxyphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-heptoxyphenoxy)butane-1-sulfonic acid
PubChem CID58983762
Molecular FormulaC17H28O5S
Molecular Weight344.47 g/mol
Exact Mass344.17
IUPAC Name4-(4-heptoxyphenoxy)butane-1-sulfonic acid
SMILESCCCCCCCOc1ccc(OCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H28O5S/c1-2-3-4-5-6-13-21-16-9-11-17(12-10-16)22-14-7-8-15-23(18,19)20/h9-12H,2-8,13-15H2,1H3,(H,18,19,20)
InChIKeyZBZXRNKLCWFNBO-UHFFFAOYSA-N
XLogP4.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
10-phenoxydecane-1-sulfonic acid
CID 58984193
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptoxyphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(4-heptoxyphenoxy)butane-1-sulfonic acid (CID 58983762) is 4-(4-heptoxyphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-heptoxyphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-heptoxyphenoxy)butane-1-sulfonic acid is CCCCCCCOc1ccc(OCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-heptoxyphenoxy)butane-1-sulfonic acid?
The InChIKey is ZBZXRNKLCWFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5S/c1-2-3-4-5-6-13-21-16-9-11-17(12-10-16)22-14-7-8-15-23(18,19)20/h9-12H,2-8,13-15H2,1H3,(H,18,19,20).
What are the key properties of 4-(4-heptoxyphenoxy)butane-1-sulfonic acid?
4-(4-heptoxyphenoxy)butane-1-sulfonic acid has a molecular weight of 344.47 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptoxyphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 58983762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).