sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid

C17H29NaO3S — CID 173054199

IUPACsodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid
SMILESCCCC(C)CCCCC(C)c1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C17H28O3S.Na.H/c1-4-7-14(2)8-5-6-9-15(3)16-10-12-17(13-11-16)21(18,19)20;;/h10-15H,4-9H2,1-3H3,(H,18,19,20);;/q;+1;-1
InChIKeyPLDZQBWJCSAFLV-UHFFFAOYSA-N
MW336.47 g/mol
LogP2.15
Rot. Bonds9

About sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid

sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid (PubChem CID 173054199) has the molecular formula C17H29NaO3S and a molecular weight of 336.47 g/mol. Its IUPAC name is sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid
PubChem CID173054199
Molecular FormulaC17H29NaO3S
Molecular Weight336.47 g/mol
Exact Mass336.17
IUPAC Namesodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid
SMILESCCCC(C)CCCCC(C)c1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C17H28O3S.Na.H/c1-4-7-14(2)8-5-6-9-15(3)16-10-12-17(13-11-16)21(18,19)20;;/h10-15H,4-9H2,1-3H3,(H,18,19,20);;/q;+1;-1
InChIKeyPLDZQBWJCSAFLV-UHFFFAOYSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid
CID 146618937
methyl 4-(5-methyldodecan-2-yl)benzenesulfonate
CID 23551142
4-pentan-2-ylbenzenesulfonamide
CID 134449965
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid?
The IUPAC name of sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid (CID 173054199) is sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid.
What is the SMILES notation for sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid?
The canonical SMILES for sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid is CCCC(C)CCCCC(C)c1ccc(S(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid?
The InChIKey is PLDZQBWJCSAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S.Na.H/c1-4-7-14(2)8-5-6-9-15(3)16-10-12-17(13-11-16)21(18,19)20;;/h10-15H,4-9H2,1-3H3,(H,18,19,20);;/q;+1;-1.
What are the key properties of sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid?
sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid has a molecular weight of 336.47 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 173054199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).