sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate

C9H11FNNaO4S2 — CID 165450115

IUPACsodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate
SMILESCN(CCS(=O)[O-])S(=O)(=O)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C9H12FNO4S2.Na/c1-11(6-7-16(12)13)17(14,15)9-4-2-8(10)3-5-9;/h2-5H,6-7H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyYPOWPXBZFGRHGS-UHFFFAOYSA-M
MW303.31 g/mol
LogP-2.67
Rot. Bonds5

About sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate

sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate (PubChem CID 165450115) has the molecular formula C9H11FNNaO4S2 and a molecular weight of 303.31 g/mol. Its IUPAC name is sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate.

Molecular Properties

Compound Namesodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate
PubChem CID165450115
Molecular FormulaC9H11FNNaO4S2
Molecular Weight303.31 g/mol
Exact Mass303.00
IUPAC Namesodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate
SMILESCN(CCS(=O)[O-])S(=O)(=O)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C9H12FNO4S2.Na/c1-11(6-7-16(12)13)17(14,15)9-4-2-8(10)3-5-9;/h2-5H,6-7H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyYPOWPXBZFGRHGS-UHFFFAOYSA-M
XLogP-2.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 63396604
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
N-[[4-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 60923004
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
4-fluoro-N-methyl-N-(2-naphthalen-1-ylethyl)benzenesulfonamide
CID 154857610
N-[(4-fluorophenyl)methyl]-N-methyl-4-(methylamino)benzenesulfonamide
CID 61413510
4-fluoro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 26027770
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
4-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544726
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate?
The IUPAC name of sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate (CID 165450115) is sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate.
What is the SMILES notation for sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate?
The canonical SMILES for sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate is CN(CCS(=O)[O-])S(=O)(=O)c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate?
The InChIKey is YPOWPXBZFGRHGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12FNO4S2.Na/c1-11(6-7-16(12)13)17(14,15)9-4-2-8(10)3-5-9;/h2-5H,6-7H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate?
sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate has a molecular weight of 303.31 g/mol, XLogP of -2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate is sourced from PubChem (CID 165450115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).