sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid

C15H21NaO7S — CID 175544450

IUPACsodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid
SMILESCCC(CC)(c1ccccc1)C(CC(=O)O)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C15H20O7S.Na.H/c1-3-14(4-2,11-8-6-5-7-9-11)15(13(18)19,10-12(16)17)23(20,21)22;;/h5-9H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyZKRSUHZEHQUAOW-UHFFFAOYSA-N
MW368.38 g/mol
LogP-0.95
Rot. Bonds8

About sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid

sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid (PubChem CID 175544450) has the molecular formula C15H21NaO7S and a molecular weight of 368.38 g/mol. Its IUPAC name is sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid.

Molecular Properties

Compound Namesodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid
PubChem CID175544450
Molecular FormulaC15H21NaO7S
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC Namesodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid
SMILESCCC(CC)(c1ccccc1)C(CC(=O)O)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C15H20O7S.Na.H/c1-3-14(4-2,11-8-6-5-7-9-11)15(13(18)19,10-12(16)17)23(20,21)22;;/h5-9H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyZKRSUHZEHQUAOW-UHFFFAOYSA-N
XLogP-0.95
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 5-0.95
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;2-(1,1-diphenylpropyl)-2-sulfobutanedioic acid;hydride
CID 173330731
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-benzyl-3,3-diethyl-2-sulfobutanedioic acid
CID 171481396
sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
CID 173415905
2-methylsulfonyl-2-phenylbutanoic acid
CID 177255182
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
(3-ethyl-4,4-dimethylhexan-3-yl)benzene
CID 147184303

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid?
The IUPAC name of sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid (CID 175544450) is sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid.
What is the SMILES notation for sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid?
The canonical SMILES for sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid is CCC(CC)(c1ccccc1)C(CC(=O)O)(C(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid?
The InChIKey is ZKRSUHZEHQUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S.Na.H/c1-3-14(4-2,11-8-6-5-7-9-11)15(13(18)19,10-12(16)17)23(20,21)22;;/h5-9H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22);;/q;+1;-1.
What are the key properties of sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid?
sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid has a molecular weight of 368.38 g/mol, XLogP of -0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid is sourced from PubChem (CID 175544450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).