sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride

C19H21NaO7S — CID 173330731

IUPACsodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride
SMILESCCC(c1ccccc1)(c1ccccc1)C(CC(=O)O)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C19H20O7S.Na.H/c1-2-18(14-9-5-3-6-10-14,15-11-7-4-8-12-15)19(17(22)23,13-16(20)21)27(24,25)26;;/h3-12H,2,13H2,1H3,(H,20,21)(H,22,23)(H,24,25,26);;/q;+1;-1
InChIKeyFXKPVWDVALYRFN-UHFFFAOYSA-N
MW416.43 g/mol
LogP-0.31
Rot. Bonds8

About sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride

sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride (PubChem CID 173330731) has the molecular formula C19H21NaO7S and a molecular weight of 416.43 g/mol. Its IUPAC name is sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride
PubChem CID173330731
Molecular FormulaC19H21NaO7S
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Namesodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride
SMILESCCC(c1ccccc1)(c1ccccc1)C(CC(=O)O)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C19H20O7S.Na.H/c1-2-18(14-9-5-3-6-10-14,15-11-7-4-8-12-15)19(17(22)23,13-16(20)21)27(24,25)26;;/h3-12H,2,13H2,1H3,(H,20,21)(H,22,23)(H,24,25,26);;/q;+1;-1
InChIKeyFXKPVWDVALYRFN-UHFFFAOYSA-N
XLogP-0.31
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid
CID 175544450
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-benzyl-3,3-diethyl-2-sulfobutanedioic acid
CID 171481396
2-methylsulfonyl-2-phenylbutanoic acid
CID 177255182
sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
CID 173415905
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
2-cyano-3,3-diethyl-2-phenylpentanedioic acid
CID 151689388
3-amino-3-(3-chlorophenyl)pentanoic acid
CID 64665989
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid
CID 174349470
1-phenylethane-1,1-disulfonic acid
CID 141098795

Frequently Asked Questions

What is the IUPAC name of sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride?
The IUPAC name of sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride (CID 173330731) is sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride.
What is the SMILES notation for sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride?
The canonical SMILES for sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride is CCC(c1ccccc1)(c1ccccc1)C(CC(=O)O)(C(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride?
The InChIKey is FXKPVWDVALYRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7S.Na.H/c1-2-18(14-9-5-3-6-10-14,15-11-7-4-8-12-15)19(17(22)23,13-16(20)21)27(24,25)26;;/h3-12H,2,13H2,1H3,(H,20,21)(H,22,23)(H,24,25,26);;/q;+1;-1.
What are the key properties of sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride?
sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride has a molecular weight of 416.43 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride is sourced from PubChem (CID 173330731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).