but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid

C16H26O4S — CID 142364186

IUPACbut-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
SMILESC=CCC.Cc1ccc(OCCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C12H18O4S.C4H8/c1-11-5-7-12(8-6-11)16-9-3-2-4-10-17(13,14)15;1-3-4-2/h5-8H,2-4,9-10H2,1H3,(H,13,14,15);3H,1,4H2,2H3
InChIKeyRSGBSQYDKJVWAV-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.01
Rot. Bonds8

About but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid

but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid (PubChem CID 142364186) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid.

Molecular Properties

Compound Namebut-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
PubChem CID142364186
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Namebut-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
SMILESC=CCC.Cc1ccc(OCCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C12H18O4S.C4H8/c1-11-5-7-12(8-6-11)16-9-3-2-4-10-17(13,14)15;1-3-4-2/h5-8H,2-4,9-10H2,1H3,(H,13,14,15);3H,1,4H2,2H3
InChIKeyRSGBSQYDKJVWAV-UHFFFAOYSA-N
XLogP4.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
CID 58743760
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
1-methyl-4-tridec-12-enoxybenzene
CID 139447523
10-phenoxydecane-1-sulfonic acid
CID 58984193
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
CID 58914102
1-ethenyl-4-[11-(4-methylphenoxy)undecoxy]benzene
CID 70667681
2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
CID 142364160
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
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid?
The IUPAC name of but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid (CID 142364186) is but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid.
What is the SMILES notation for but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid?
The canonical SMILES for but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid is C=CCC.Cc1ccc(OCCCCCS(=O)(=O)O)cc1.
What is the InChIKey of but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid?
The InChIKey is RSGBSQYDKJVWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S.C4H8/c1-11-5-7-12(8-6-11)16-9-3-2-4-10-17(13,14)15;1-3-4-2/h5-8H,2-4,9-10H2,1H3,(H,13,14,15);3H,1,4H2,2H3.
What are the key properties of but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid?
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid has a molecular weight of 314.45 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid is sourced from PubChem (CID 142364186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).