sodium (2-hydroxy-3-phenoxypropyl) sulfate

C9H11NaO6S — CID 101085810

IUPACsodium (2-hydroxy-3-phenoxypropyl) sulfate
SMILESO=S(=O)([O-])OCC(O)COc1ccccc1.[Na+]
InChIInChI=1S/C9H12O6S.Na/c10-8(7-15-16(11,12)13)6-14-9-4-2-1-3-5-9;/h1-5,8,10H,6-7H2,(H,11,12,13);/q;+1/p-1
InChIKeyFFRATLAMSFPVHC-UHFFFAOYSA-M
MW270.24 g/mol
LogP-3.09
Rot. Bonds6

About sodium (2-hydroxy-3-phenoxypropyl) sulfate

sodium (2-hydroxy-3-phenoxypropyl) sulfate (PubChem CID 101085810) has the molecular formula C9H11NaO6S and a molecular weight of 270.24 g/mol. Its IUPAC name is sodium (2-hydroxy-3-phenoxypropyl) sulfate.

Molecular Properties

Compound Namesodium (2-hydroxy-3-phenoxypropyl) sulfate
PubChem CID101085810
Molecular FormulaC9H11NaO6S
Molecular Weight270.24 g/mol
Exact Mass270.02
IUPAC Namesodium (2-hydroxy-3-phenoxypropyl) sulfate
SMILESO=S(=O)([O-])OCC(O)COc1ccccc1.[Na+]
InChIInChI=1S/C9H12O6S.Na/c10-8(7-15-16(11,12)13)6-14-9-4-2-1-3-5-9;/h1-5,8,10H,6-7H2,(H,11,12,13);/q;+1/p-1
InChIKeyFFRATLAMSFPVHC-UHFFFAOYSA-M
XLogP-3.09
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
3-phenoxypropane-1,2-diol
CID 10857
3-phenoxypropane-1,2-diol
CID 158587241
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-hydroxy-2-phenoxyethanesulfonic acid
CID 87253852
actinium;3-phenoxypropane-1,2-diol
CID 22981458
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161

Frequently Asked Questions

What is the IUPAC name of sodium (2-hydroxy-3-phenoxypropyl) sulfate?
The IUPAC name of sodium (2-hydroxy-3-phenoxypropyl) sulfate (CID 101085810) is sodium (2-hydroxy-3-phenoxypropyl) sulfate.
What is the SMILES notation for sodium (2-hydroxy-3-phenoxypropyl) sulfate?
The canonical SMILES for sodium (2-hydroxy-3-phenoxypropyl) sulfate is O=S(=O)([O-])OCC(O)COc1ccccc1.[Na+].
What is the InChIKey of sodium (2-hydroxy-3-phenoxypropyl) sulfate?
The InChIKey is FFRATLAMSFPVHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O6S.Na/c10-8(7-15-16(11,12)13)6-14-9-4-2-1-3-5-9;/h1-5,8,10H,6-7H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (2-hydroxy-3-phenoxypropyl) sulfate?
sodium (2-hydroxy-3-phenoxypropyl) sulfate has a molecular weight of 270.24 g/mol, XLogP of -3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-hydroxy-3-phenoxypropyl) sulfate is sourced from PubChem (CID 101085810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).