3-dodecylsulfonylpropanoic acid;hydrochloride

C15H31ClO4S — CID 88774456

IUPAC3-dodecylsulfonylpropanoic acid;hydrochloride
SMILESCCCCCCCCCCCCS(=O)(=O)CCC(=O)O.Cl
InChIInChI=1S/C15H30O4S.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-20(18,19)14-12-15(16)17;/h2-14H2,1H3,(H,16,17);1H
InChIKeyULOXPQJOTGBAGR-UHFFFAOYSA-N
MW342.93 g/mol
LogP4.22
Rot. Bonds14

About 3-dodecylsulfonylpropanoic acid;hydrochloride

3-dodecylsulfonylpropanoic acid;hydrochloride (PubChem CID 88774456) has the molecular formula C15H31ClO4S and a molecular weight of 342.93 g/mol. Its IUPAC name is 3-dodecylsulfonylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-dodecylsulfonylpropanoic acid;hydrochloride
PubChem CID88774456
Molecular FormulaC15H31ClO4S
Molecular Weight342.93 g/mol
Exact Mass342.16
IUPAC Name3-dodecylsulfonylpropanoic acid;hydrochloride
SMILESCCCCCCCCCCCCS(=O)(=O)CCC(=O)O.Cl
InChIInChI=1S/C15H30O4S.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-20(18,19)14-12-15(16)17;/h2-14H2,1H3,(H,16,17);1H
InChIKeyULOXPQJOTGBAGR-UHFFFAOYSA-N
XLogP4.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexacosylsulfonylpropanoic acid
CID 174440164
6-octylsulfonylhexanoic acid
CID 101384245
5-nonylsulfonylpentanoic acid
CID 82182716
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
1-octylsulfonylnonane
CID 19089492
azanium 3-hexylsulfonylpropanoate
CID 15622856
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
CID 6382703
CID 6382703
bis(octadecanoic acid);hydrochloride
CID 172774464
3-(3-methylsulfonylpropylsulfonyl)propanoic acid
CID 63191877
bis(butanedioic acid);decane
CID 159628544
3-hexylsulfonylpropanethioamide
CID 82182259

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfonylpropanoic acid;hydrochloride?
The IUPAC name of 3-dodecylsulfonylpropanoic acid;hydrochloride (CID 88774456) is 3-dodecylsulfonylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-dodecylsulfonylpropanoic acid;hydrochloride?
The canonical SMILES for 3-dodecylsulfonylpropanoic acid;hydrochloride is CCCCCCCCCCCCS(=O)(=O)CCC(=O)O.Cl.
What is the InChIKey of 3-dodecylsulfonylpropanoic acid;hydrochloride?
The InChIKey is ULOXPQJOTGBAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4S.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-20(18,19)14-12-15(16)17;/h2-14H2,1H3,(H,16,17);1H.
What are the key properties of 3-dodecylsulfonylpropanoic acid;hydrochloride?
3-dodecylsulfonylpropanoic acid;hydrochloride has a molecular weight of 342.93 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfonylpropanoic acid;hydrochloride is sourced from PubChem (CID 88774456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).