azane;4-(4-pentoxyphenoxy)benzenesulfonic acid

C17H23NO5S — CID 173280419

IUPACazane;4-(4-pentoxyphenoxy)benzenesulfonic acid
SMILESCCCCCOc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1.N
InChIInChI=1S/C17H20O5S.H3N/c1-2-3-4-13-21-14-5-7-15(8-6-14)22-16-9-11-17(12-10-16)23(18,19)20;/h5-12H,2-4,13H2,1H3,(H,18,19,20);1H3
InChIKeyAIKWVEIWIVWLEL-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.46
Rot. Bonds8

About azane;4-(4-pentoxyphenoxy)benzenesulfonic acid

azane;4-(4-pentoxyphenoxy)benzenesulfonic acid (PubChem CID 173280419) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is azane;4-(4-pentoxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Nameazane;4-(4-pentoxyphenoxy)benzenesulfonic acid
PubChem CID173280419
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameazane;4-(4-pentoxyphenoxy)benzenesulfonic acid
SMILESCCCCCOc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1.N
InChIInChI=1S/C17H20O5S.H3N/c1-2-3-4-13-21-14-5-7-15(8-6-14)22-16-9-11-17(12-10-16)23(18,19)20;/h5-12H,2-4,13H2,1H3,(H,18,19,20);1H3
InChIKeyAIKWVEIWIVWLEL-UHFFFAOYSA-N
XLogP4.46
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
4-nonylperoxybenzenesulfonic acid
CID 57238402
azane;pentoxybenzene;sulfuric acid
CID 173020031
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
4-ethoxybenzenesulfonic acid
CID 7013020
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of azane;4-(4-pentoxyphenoxy)benzenesulfonic acid?
The IUPAC name of azane;4-(4-pentoxyphenoxy)benzenesulfonic acid (CID 173280419) is azane;4-(4-pentoxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for azane;4-(4-pentoxyphenoxy)benzenesulfonic acid?
The canonical SMILES for azane;4-(4-pentoxyphenoxy)benzenesulfonic acid is CCCCCOc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1.N.
What is the InChIKey of azane;4-(4-pentoxyphenoxy)benzenesulfonic acid?
The InChIKey is AIKWVEIWIVWLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S.H3N/c1-2-3-4-13-21-14-5-7-15(8-6-14)22-16-9-11-17(12-10-16)23(18,19)20;/h5-12H,2-4,13H2,1H3,(H,18,19,20);1H3.
What are the key properties of azane;4-(4-pentoxyphenoxy)benzenesulfonic acid?
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid has a molecular weight of 353.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-(4-pentoxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 173280419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).