sodium;4-hexadecoxybenzenesulfonic acid;hydride

C22H39NaO4S — CID 173418063

IUPACsodium;4-hexadecoxybenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C22H38O4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-21-16-18-22(19-17-21)27(23,24)25;;/h16-19H,2-15,20H2,1H3,(H,23,24,25);;/q;+1;-1
InChIKeyAKCZOBUHBNHSRM-UHFFFAOYSA-N
MW422.61 g/mol
LogP3.91
Rot. Bonds17

About sodium;4-hexadecoxybenzenesulfonic acid;hydride

sodium;4-hexadecoxybenzenesulfonic acid;hydride (PubChem CID 173418063) has the molecular formula C22H39NaO4S and a molecular weight of 422.61 g/mol. Its IUPAC name is sodium;4-hexadecoxybenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-hexadecoxybenzenesulfonic acid;hydride
PubChem CID173418063
Molecular FormulaC22H39NaO4S
Molecular Weight422.61 g/mol
Exact Mass422.25
IUPAC Namesodium;4-hexadecoxybenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C22H38O4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-21-16-18-22(19-17-21)27(23,24)25;;/h16-19H,2-15,20H2,1H3,(H,23,24,25);;/q;+1;-1
InChIKeyAKCZOBUHBNHSRM-UHFFFAOYSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
CID 173139636
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-nonylperoxybenzenesulfonic acid
CID 57238402
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084

Frequently Asked Questions

What is the IUPAC name of sodium;4-hexadecoxybenzenesulfonic acid;hydride?
The IUPAC name of sodium;4-hexadecoxybenzenesulfonic acid;hydride (CID 173418063) is sodium;4-hexadecoxybenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;4-hexadecoxybenzenesulfonic acid;hydride?
The canonical SMILES for sodium;4-hexadecoxybenzenesulfonic acid;hydride is CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-hexadecoxybenzenesulfonic acid;hydride?
The InChIKey is AKCZOBUHBNHSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-21-16-18-22(19-17-21)27(23,24)25;;/h16-19H,2-15,20H2,1H3,(H,23,24,25);;/q;+1;-1.
What are the key properties of sodium;4-hexadecoxybenzenesulfonic acid;hydride?
sodium;4-hexadecoxybenzenesulfonic acid;hydride has a molecular weight of 422.61 g/mol, XLogP of 3.91, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-hexadecoxybenzenesulfonic acid;hydride is sourced from PubChem (CID 173418063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).