dodecane;2-sulfoacetic acid

C14H30O5S — CID 160755350

IUPACdodecane;2-sulfoacetic acid
SMILESCCCCCCCCCCCC.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C12H26.C2H4O5S/c1-3-5-7-9-11-12-10-8-6-4-2;3-2(4)1-8(5,6)7/h3-12H2,1-2H3;1H2,(H,3,4)(H,5,6,7)
InChIKeyRXIVIGNKLFXQBS-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.89
Rot. Bonds11

About dodecane;2-sulfoacetic acid

dodecane;2-sulfoacetic acid (PubChem CID 160755350) has the molecular formula C14H30O5S and a molecular weight of 310.46 g/mol. Its IUPAC name is dodecane;2-sulfoacetic acid.

Molecular Properties

Compound Namedodecane;2-sulfoacetic acid
PubChem CID160755350
Molecular FormulaC14H30O5S
Molecular Weight310.46 g/mol
Exact Mass310.18
IUPAC Namedodecane;2-sulfoacetic acid
SMILESCCCCCCCCCCCC.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C12H26.C2H4O5S/c1-3-5-7-9-11-12-10-8-6-4-2;3-2(4)1-8(5,6)7/h3-12H2,1-2H3;1H2,(H,3,4)(H,5,6,7)
InChIKeyRXIVIGNKLFXQBS-UHFFFAOYSA-N
XLogP3.89
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

disodium;dodecanal;hydride;2-sulfoacetic acid
CID 174879580
azane;2-sulfoacetic acid
CID 131882326
octane;sulfoformic acid
CID 174542033
sulfuric acid;tridecane
CID 91872702
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
decane;propanoic acid
CID 158826686
sodium;sulfuric acid;tetradecane
CID 170922474
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
decane-1-sulfonic acid
CID 157391186
bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid
CID 173334648
CID 88820097
CID 88820097
azane;dodecane;propanoic acid
CID 173003652

Frequently Asked Questions

What is the IUPAC name of dodecane;2-sulfoacetic acid?
The IUPAC name of dodecane;2-sulfoacetic acid (CID 160755350) is dodecane;2-sulfoacetic acid.
What is the SMILES notation for dodecane;2-sulfoacetic acid?
The canonical SMILES for dodecane;2-sulfoacetic acid is CCCCCCCCCCCC.O=C(O)CS(=O)(=O)O.
What is the InChIKey of dodecane;2-sulfoacetic acid?
The InChIKey is RXIVIGNKLFXQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C2H4O5S/c1-3-5-7-9-11-12-10-8-6-4-2;3-2(4)1-8(5,6)7/h3-12H2,1-2H3;1H2,(H,3,4)(H,5,6,7).
What are the key properties of dodecane;2-sulfoacetic acid?
dodecane;2-sulfoacetic acid has a molecular weight of 310.46 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane;2-sulfoacetic acid is sourced from PubChem (CID 160755350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).