sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate

C17H36NaO5S+ — CID 19028519

IUPACsodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)CC(O)CO.[Na+]
InChIInChI=1S/C17H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-23(20,21)16-17(19)15-18;/h17-19H,2-16H2,1H3;/q;+1
InChIKeyPXJIQSBSQCJMJY-UHFFFAOYSA-N
MW375.53 g/mol
LogP0.39
Rot. Bonds17

About sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate

sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate (PubChem CID 19028519) has the molecular formula C17H36NaO5S+ and a molecular weight of 375.53 g/mol. Its IUPAC name is sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
PubChem CID19028519
Molecular FormulaC17H36NaO5S+
Molecular Weight375.53 g/mol
Exact Mass375.22
IUPAC Namesodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)CC(O)CO.[Na+]
InChIInChI=1S/C17H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-23(20,21)16-17(19)15-18;/h17-19H,2-16H2,1H3;/q;+1
InChIKeyPXJIQSBSQCJMJY-UHFFFAOYSA-N
XLogP0.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate
CID 118575345
2,3-dihydroxypropyl octyl sulfate
CID 87621441
6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate
CID 118575709
pentyl ethanesulfonate
CID 19609002
dodecyl 1,2-dihydroxyethanesulfonate
CID 140844534
octyl 2-methylbutane-1-sulfonate
CID 174788845
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
CID 87302061
2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
CID 87905758
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
pentyl 2-hydroxyethanesulfonate
CID 87090117
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938

Frequently Asked Questions

What is the IUPAC name of sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate?
The IUPAC name of sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate (CID 19028519) is sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate.
What is the SMILES notation for sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate?
The canonical SMILES for sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate is CCCCCCCCCCCCCCOS(=O)(=O)CC(O)CO.[Na+].
What is the InChIKey of sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate?
The InChIKey is PXJIQSBSQCJMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-23(20,21)16-17(19)15-18;/h17-19H,2-16H2,1H3;/q;+1.
What are the key properties of sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate?
sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate has a molecular weight of 375.53 g/mol, XLogP of 0.39, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate is sourced from PubChem (CID 19028519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).