sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid

C16H19NaO4S — CID 173200450

IUPACsodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid
SMILESCc1cc(CCC(O)S(=O)(=O)O)ccc1-c1ccccc1.[H-].[Na+]
InChIInChI=1S/C16H18O4S.Na.H/c1-12-11-13(8-10-16(17)21(18,19)20)7-9-15(12)14-5-3-2-4-6-14;;/h2-7,9,11,16-17H,8,10H2,1H3,(H,18,19,20);;/q;+1;-1
InChIKeyZLBXOCQLXVZXTB-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.08
Rot. Bonds5

About sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid

sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid (PubChem CID 173200450) has the molecular formula C16H19NaO4S and a molecular weight of 330.38 g/mol. Its IUPAC name is sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid
PubChem CID173200450
Molecular FormulaC16H19NaO4S
Molecular Weight330.38 g/mol
Exact Mass330.09
IUPAC Namesodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid
SMILESCc1cc(CCC(O)S(=O)(=O)O)ccc1-c1ccccc1.[H-].[Na+]
InChIInChI=1S/C16H18O4S.Na.H/c1-12-11-13(8-10-16(17)21(18,19)20)7-9-15(12)14-5-3-2-4-6-14;;/h2-7,9,11,16-17H,8,10H2,1H3,(H,18,19,20);;/q;+1;-1
InChIKeyZLBXOCQLXVZXTB-UHFFFAOYSA-N
XLogP-0.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.08
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

2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid
CID 173226357
2-methyl-4-(2-methylprop-2-enyl)-1-phenylbenzene
CID 146002696
1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
3-(4-methyl-3-phenylphenyl)propan-1-ol
CID 117325760
2-methyl-4-(3-methylbutyl)benzenesulfonic acid
CID 123716820
2-[3-(4-ethyl-2-methylphenyl)phenyl]-2-hydroxyacetic acid
CID 143366195
4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
CID 158718843
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
1-(4-methyl-3-phenylphenyl)propan-2-ol
CID 117325758
2-methyl-1-phenyl-4-(2-phenylphenyl)benzene
CID 59171665

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid?
The IUPAC name of sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid (CID 173200450) is sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid is Cc1cc(CCC(O)S(=O)(=O)O)ccc1-c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid?
The InChIKey is ZLBXOCQLXVZXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S.Na.H/c1-12-11-13(8-10-16(17)21(18,19)20)7-9-15(12)14-5-3-2-4-6-14;;/h2-7,9,11,16-17H,8,10H2,1H3,(H,18,19,20);;/q;+1;-1.
What are the key properties of sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid?
sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid has a molecular weight of 330.38 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 173200450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).