amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate

C26H47NO4S — CID 174531184

IUPACamino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate
SMILESCCCCCCCCCCCCc1cc(CCCCCCCC)cc(S(=O)(=O)ON)c1O
InChIInChI=1S/C26H47NO4S/c1-3-5-7-9-11-12-13-14-16-18-20-24-21-23(19-17-15-10-8-6-4-2)22-25(26(24)28)32(29,30)31-27/h21-22,28H,3-20,27H2,1-2H3
InChIKeyRUEFNHNEQKWJRH-UHFFFAOYSA-N
MW469.73 g/mol
LogP7.34
Rot. Bonds20

About amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate

amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate (PubChem CID 174531184) has the molecular formula C26H47NO4S and a molecular weight of 469.73 g/mol. Its IUPAC name is amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate.

Molecular Properties

Compound Nameamino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate
PubChem CID174531184
Molecular FormulaC26H47NO4S
Molecular Weight469.73 g/mol
Exact Mass469.32
IUPAC Nameamino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate
SMILESCCCCCCCCCCCCc1cc(CCCCCCCC)cc(S(=O)(=O)ON)c1O
InChIInChI=1S/C26H47NO4S/c1-3-5-7-9-11-12-13-14-16-18-20-24-21-23(19-17-15-10-8-6-4-2)22-25(26(24)28)32(29,30)31-27/h21-22,28H,3-20,27H2,1-2H3
InChIKeyRUEFNHNEQKWJRH-UHFFFAOYSA-N
XLogP7.34
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.73
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-didodecyl-2-hydroxybenzenesulfonic acid
CID 20563301
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-iodyl-3,5-dioctadecylbenzenesulfonic acid
CID 23357737
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2,6-diethyl-4-pentylphenol
CID 66879488
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
2-ethyl-6-pentyl-4-propylphenol
CID 66878892
sodium 2-decyl-4-octyl-6-sulfophenolate
CID 102086608

Frequently Asked Questions

What is the IUPAC name of amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate?
The IUPAC name of amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate (CID 174531184) is amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate.
What is the SMILES notation for amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate?
The canonical SMILES for amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate is CCCCCCCCCCCCc1cc(CCCCCCCC)cc(S(=O)(=O)ON)c1O.
What is the InChIKey of amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate?
The InChIKey is RUEFNHNEQKWJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO4S/c1-3-5-7-9-11-12-13-14-16-18-20-24-21-23(19-17-15-10-8-6-4-2)22-25(26(24)28)32(29,30)31-27/h21-22,28H,3-20,27H2,1-2H3.
What are the key properties of amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate?
amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate has a molecular weight of 469.73 g/mol, XLogP of 7.34, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate is sourced from PubChem (CID 174531184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).