sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate

C24H42NNaO5S2 — CID 23680989

IUPACsodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C24H43NO5S2.Na/c1-7-8-9-10-11-12-16-30-21-14-13-20(24(5,6)19-23(2,3)4)18-22(21)32(28,29)25-15-17-31(26)27;/h13-14,18,25H,7-12,15-17,19H2,1-6H3,(H,26,27);/q;+1/p-1
InChIKeyDFBUISNOHCZGLG-UHFFFAOYSA-M
MW511.73 g/mol
LogP2.30
Rot. Bonds15

About sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate

sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate (PubChem CID 23680989) has the molecular formula C24H42NNaO5S2 and a molecular weight of 511.73 g/mol. Its IUPAC name is sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate.

Molecular Properties

Compound Namesodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
PubChem CID23680989
Molecular FormulaC24H42NNaO5S2
Molecular Weight511.73 g/mol
Exact Mass511.24
IUPAC Namesodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C24H43NO5S2.Na/c1-7-8-9-10-11-12-16-30-21-14-13-20(24(5,6)19-23(2,3)4)18-22(21)32(28,29)25-15-17-31(26)27;/h13-14,18,25H,7-12,15-17,19H2,1-6H3,(H,26,27);/q;+1/p-1
InChIKeyDFBUISNOHCZGLG-UHFFFAOYSA-M
XLogP2.30
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 54011921
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 57114329
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
CID 53439952
1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
CID 19681044
ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane
CID 159536215
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate?
The IUPAC name of sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate (CID 23680989) is sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate.
What is the SMILES notation for sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate?
The canonical SMILES for sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)NCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate?
The InChIKey is DFBUISNOHCZGLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H43NO5S2.Na/c1-7-8-9-10-11-12-16-30-21-14-13-20(24(5,6)19-23(2,3)4)18-22(21)32(28,29)25-15-17-31(26)27;/h13-14,18,25H,7-12,15-17,19H2,1-6H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate?
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate has a molecular weight of 511.73 g/mol, XLogP of 2.30, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate is sourced from PubChem (CID 23680989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).