sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid

C10H15NaO4S — CID 173165688

IUPACsodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(CO)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C10H14O4S.Na.H/c11-8-10(6-7-15(12,13)14)9-4-2-1-3-5-9;;/h1-5,10-11H,6-8H2,(H,12,13,14);;/q;+1;-1
InChIKeyYPPUCBYXJXDXPI-UHFFFAOYSA-N
MW254.28 g/mol
LogP-1.84
Rot. Bonds5

About sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid

sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid (PubChem CID 173165688) has the molecular formula C10H15NaO4S and a molecular weight of 254.28 g/mol. Its IUPAC name is sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid
PubChem CID173165688
Molecular FormulaC10H15NaO4S
Molecular Weight254.28 g/mol
Exact Mass254.06
IUPAC Namesodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(CO)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C10H14O4S.Na.H/c11-8-10(6-7-15(12,13)14)9-4-2-1-3-5-9;;/h1-5,10-11H,6-8H2,(H,12,13,14);;/q;+1;-1
InChIKeyYPPUCBYXJXDXPI-UHFFFAOYSA-N
XLogP-1.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2,5-diphenylhexane-1,6-diol
CID 102169365
5-methylsulfonyl-2-phenylpentan-1-ol
CID 66058366
3-amino-3-phenylpropane-1-sulfonic acid
CID 11976922
(3-hydroxy-2-phenylpropyl)-λ2-stannane
CID 173264317
5,5-dimethyl-2-phenylhexan-1-ol
CID 66060280
2-phenyl-4-phosphorosooxybutan-1-ol
CID 57195519
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
2-[(2,2-diphenylacetyl)amino]ethanesulfonic acid
CID 7209593
2-(4-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 79437654
2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
CID 79442931
4-ethylsulfonyl-2-(3-fluorophenyl)butan-1-ol
CID 79431449
2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
CID 79442851

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid?
The IUPAC name of sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid (CID 173165688) is sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid is O=S(=O)(O)CCC(CO)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid?
The InChIKey is YPPUCBYXJXDXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S.Na.H/c11-8-10(6-7-15(12,13)14)9-4-2-1-3-5-9;;/h1-5,10-11H,6-8H2,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid?
sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid has a molecular weight of 254.28 g/mol, XLogP of -1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid is sourced from PubChem (CID 173165688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).