sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid

C12H19NaO5S — CID 173139636

IUPACsodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCCCCCCO)cc1.[H-].[Na+]
InChIInChI=1S/C12H18O5S.Na.H/c13-9-3-1-2-4-10-17-11-5-7-12(8-6-11)18(14,15)16;;/h5-8,13H,1-4,9-10H2,(H,14,15,16);;/q;+1;-1
InChIKeyBMVBAZYHTKONBX-UHFFFAOYSA-N
MW298.34 g/mol
LogP-1.02
Rot. Bonds8

About sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid

sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid (PubChem CID 173139636) has the molecular formula C12H19NaO5S and a molecular weight of 298.34 g/mol. Its IUPAC name is sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
PubChem CID173139636
Molecular FormulaC12H19NaO5S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Namesodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCCCCCCO)cc1.[H-].[Na+]
InChIInChI=1S/C12H18O5S.Na.H/c13-9-3-1-2-4-10-17-11-5-7-12(8-6-11)18(14,15)16;;/h5-8,13H,1-4,9-10H2,(H,14,15,16);;/q;+1;-1
InChIKeyBMVBAZYHTKONBX-UHFFFAOYSA-N
XLogP-1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
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

4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid?
The IUPAC name of sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid (CID 173139636) is sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid.
What is the SMILES notation for sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid?
The canonical SMILES for sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid is O=S(=O)(O)c1ccc(OCCCCCCO)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid?
The InChIKey is BMVBAZYHTKONBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S.Na.H/c13-9-3-1-2-4-10-17-11-5-7-12(8-6-11)18(14,15)16;;/h5-8,13H,1-4,9-10H2,(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid?
sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid has a molecular weight of 298.34 g/mol, XLogP of -1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid is sourced from PubChem (CID 173139636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).