sodium (11-sulfonatosulfanylundecanoylamino)benzene

C17H26NNaO4S2 — CID 134881744

IUPACsodium (11-sulfonatosulfanylundecanoylamino)benzene
SMILESO=C(CCCCCCCCCCSS(=O)(=O)[O-])Nc1ccccc1.[Na+]
InChIInChI=1S/C17H27NO4S2.Na/c19-17(18-16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-23-24(20,21)22;/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyHNGGUSKBNHOVCL-UHFFFAOYSA-M
MW395.52 g/mol
LogP1.33
Rot. Bonds13

About sodium (11-sulfonatosulfanylundecanoylamino)benzene

sodium (11-sulfonatosulfanylundecanoylamino)benzene (PubChem CID 134881744) has the molecular formula C17H26NNaO4S2 and a molecular weight of 395.52 g/mol. Its IUPAC name is sodium (11-sulfonatosulfanylundecanoylamino)benzene.

Molecular Properties

Compound Namesodium (11-sulfonatosulfanylundecanoylamino)benzene
PubChem CID134881744
Molecular FormulaC17H26NNaO4S2
Molecular Weight395.52 g/mol
Exact Mass395.12
IUPAC Namesodium (11-sulfonatosulfanylundecanoylamino)benzene
SMILESO=C(CCCCCCCCCCSS(=O)(=O)[O-])Nc1ccccc1.[Na+]
InChIInChI=1S/C17H27NO4S2.Na/c19-17(18-16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-23-24(20,21)22;/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyHNGGUSKBNHOVCL-UHFFFAOYSA-M
XLogP1.33
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(11-sulfosulfanylundecanoylamino)benzene
CID 134881745
5-methylsulfonylsulfanyl-N-phenylpentanamide
CID 42642256
1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene
CID 3564180
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
N-phenylheptatetracontanamide
CID 150503307
7-bromo-N-phenylheptanamide
CID 11266084
N-phenylpentacosanamide
CID 19025260
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947
8-oxo-N-phenyloctanamide
CID 15739209

Frequently Asked Questions

What is the IUPAC name of sodium (11-sulfonatosulfanylundecanoylamino)benzene?
The IUPAC name of sodium (11-sulfonatosulfanylundecanoylamino)benzene (CID 134881744) is sodium (11-sulfonatosulfanylundecanoylamino)benzene.
What is the SMILES notation for sodium (11-sulfonatosulfanylundecanoylamino)benzene?
The canonical SMILES for sodium (11-sulfonatosulfanylundecanoylamino)benzene is O=C(CCCCCCCCCCSS(=O)(=O)[O-])Nc1ccccc1.[Na+].
What is the InChIKey of sodium (11-sulfonatosulfanylundecanoylamino)benzene?
The InChIKey is HNGGUSKBNHOVCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27NO4S2.Na/c19-17(18-16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-23-24(20,21)22;/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium (11-sulfonatosulfanylundecanoylamino)benzene?
sodium (11-sulfonatosulfanylundecanoylamino)benzene has a molecular weight of 395.52 g/mol, XLogP of 1.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (11-sulfonatosulfanylundecanoylamino)benzene is sourced from PubChem (CID 134881744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).