2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene

C10H10F2NO4S- — CID 68726268

IUPAC2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
SMILESCCCN(c1ccc(F)c(C(=O)O)c1F)S(=O)[O-]
InChIInChI=1S/C10H11F2NO4S/c1-2-5-13(18(16)17)7-4-3-6(11)8(9(7)12)10(14)15/h3-4H,2,5H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyLHDKRYWTBHVBKY-UHFFFAOYSA-M
MW278.26 g/mol
LogP1.67
Rot. Bonds5

About 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene

2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene (PubChem CID 68726268) has the molecular formula C10H10F2NO4S- and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene.

Molecular Properties

Compound Name2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
PubChem CID68726268
Molecular FormulaC10H10F2NO4S-
Molecular Weight278.26 g/mol
Exact Mass278.03
IUPAC Name2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
SMILESCCCN(c1ccc(F)c(C(=O)O)c1F)S(=O)[O-]
InChIInChI=1S/C10H11F2NO4S/c1-2-5-13(18(16)17)7-4-3-6(11)8(9(7)12)10(14)15/h3-4H,2,5H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyLHDKRYWTBHVBKY-UHFFFAOYSA-M
XLogP1.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene?
The IUPAC name of 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene (CID 68726268) is 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene.
What is the SMILES notation for 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene?
The canonical SMILES for 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene is CCCN(c1ccc(F)c(C(=O)O)c1F)S(=O)[O-].
What is the InChIKey of 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene?
The InChIKey is LHDKRYWTBHVBKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11F2NO4S/c1-2-5-13(18(16)17)7-4-3-6(11)8(9(7)12)10(14)15/h3-4H,2,5H2,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene?
2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene has a molecular weight of 278.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene is sourced from PubChem (CID 68726268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).