sodium;4,5-dihexyl-3-sulfophthalic acid;hydride

C20H31NaO7S — CID 173429118

IUPACsodium;4,5-dihexyl-3-sulfophthalic acid;hydride
SMILESCCCCCCc1cc(C(=O)O)c(C(=O)O)c(S(=O)(=O)O)c1CCCCCC.[H-].[Na+]
InChIInChI=1S/C20H30O7S.Na.H/c1-3-5-7-9-11-14-13-16(19(21)22)17(20(23)24)18(28(25,26)27)15(14)12-10-8-6-4-2;;/h13H,3-12H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;+1;-1
InChIKeyABVIVTYSWPUXBL-UHFFFAOYSA-N
MW438.52 g/mol
LogP1.69
Rot. Bonds13

About sodium;4,5-dihexyl-3-sulfophthalic acid;hydride

sodium;4,5-dihexyl-3-sulfophthalic acid;hydride (PubChem CID 173429118) has the molecular formula C20H31NaO7S and a molecular weight of 438.52 g/mol. Its IUPAC name is sodium;4,5-dihexyl-3-sulfophthalic acid;hydride.

Molecular Properties

Compound Namesodium;4,5-dihexyl-3-sulfophthalic acid;hydride
PubChem CID173429118
Molecular FormulaC20H31NaO7S
Molecular Weight438.52 g/mol
Exact Mass438.17
IUPAC Namesodium;4,5-dihexyl-3-sulfophthalic acid;hydride
SMILESCCCCCCc1cc(C(=O)O)c(C(=O)O)c(S(=O)(=O)O)c1CCCCCC.[H-].[Na+]
InChIInChI=1S/C20H30O7S.Na.H/c1-3-5-7-9-11-14-13-16(19(21)22)17(20(23)24)18(28(25,26)27)15(14)12-10-8-6-4-2;;/h13H,3-12H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;+1;-1
InChIKeyABVIVTYSWPUXBL-UHFFFAOYSA-N
XLogP1.69
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
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3,5-diethyl-2-sulfoterephthalic acid
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5-butan-2-yl-3,4-dioctylphthalic acid
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methanol;3,4,5-trihexylbenzoic acid
CID 18509998
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Frequently Asked Questions

What is the IUPAC name of sodium;4,5-dihexyl-3-sulfophthalic acid;hydride?
The IUPAC name of sodium;4,5-dihexyl-3-sulfophthalic acid;hydride (CID 173429118) is sodium;4,5-dihexyl-3-sulfophthalic acid;hydride.
What is the SMILES notation for sodium;4,5-dihexyl-3-sulfophthalic acid;hydride?
The canonical SMILES for sodium;4,5-dihexyl-3-sulfophthalic acid;hydride is CCCCCCc1cc(C(=O)O)c(C(=O)O)c(S(=O)(=O)O)c1CCCCCC.[H-].[Na+].
What is the InChIKey of sodium;4,5-dihexyl-3-sulfophthalic acid;hydride?
The InChIKey is ABVIVTYSWPUXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7S.Na.H/c1-3-5-7-9-11-14-13-16(19(21)22)17(20(23)24)18(28(25,26)27)15(14)12-10-8-6-4-2;;/h13H,3-12H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;+1;-1.
What are the key properties of sodium;4,5-dihexyl-3-sulfophthalic acid;hydride?
sodium;4,5-dihexyl-3-sulfophthalic acid;hydride has a molecular weight of 438.52 g/mol, XLogP of 1.69, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,5-dihexyl-3-sulfophthalic acid;hydride is sourced from PubChem (CID 173429118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).