ethane;3-(4-methylphenoxy)propane-1-sulfonic acid

C14H26O4S — CID 144670008

IUPACethane;3-(4-methylphenoxy)propane-1-sulfonic acid
SMILESCC.CC.Cc1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H14O4S.2C2H6/c1-9-3-5-10(6-4-9)14-7-2-8-15(11,12)13;2*1-2/h3-6H,2,7-8H2,1H3,(H,11,12,13);2*1-2H3
InChIKeyMCAWEDJWNGDYCB-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.70
Rot. Bonds5

About ethane;3-(4-methylphenoxy)propane-1-sulfonic acid

ethane;3-(4-methylphenoxy)propane-1-sulfonic acid (PubChem CID 144670008) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethane;3-(4-methylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Nameethane;3-(4-methylphenoxy)propane-1-sulfonic acid
PubChem CID144670008
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Nameethane;3-(4-methylphenoxy)propane-1-sulfonic acid
SMILESCC.CC.Cc1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H14O4S.2C2H6/c1-9-3-5-10(6-4-9)14-7-2-8-15(11,12)13;2*1-2/h3-6H,2,7-8H2,1H3,(H,11,12,13);2*1-2H3
InChIKeyMCAWEDJWNGDYCB-UHFFFAOYSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186
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
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
CID 142364160
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
10-phenoxydecane-1-sulfonic acid
CID 58984193
3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
CID 54405286
4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
CID 58914102
3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
CID 82181574

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylphenoxy)propane-1-sulfonic acid?
The IUPAC name of ethane;3-(4-methylphenoxy)propane-1-sulfonic acid (CID 144670008) is ethane;3-(4-methylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for ethane;3-(4-methylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for ethane;3-(4-methylphenoxy)propane-1-sulfonic acid is CC.CC.Cc1ccc(OCCCS(=O)(=O)O)cc1.
What is the InChIKey of ethane;3-(4-methylphenoxy)propane-1-sulfonic acid?
The InChIKey is MCAWEDJWNGDYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S.2C2H6/c1-9-3-5-10(6-4-9)14-7-2-8-15(11,12)13;2*1-2/h3-6H,2,7-8H2,1H3,(H,11,12,13);2*1-2H3.
What are the key properties of ethane;3-(4-methylphenoxy)propane-1-sulfonic acid?
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid has a molecular weight of 290.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 144670008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).