2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene

C10H9ClF2NO4S- — CID 175202534

IUPAC2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene
SMILESO=C(O)c1c(F)ccc(N(CCCF)S(=O)[O-])c1Cl
InChIInChI=1S/C10H10ClF2NO4S/c11-9-7(14(19(17)18)5-1-4-12)3-2-6(13)8(9)10(15)16/h2-3H,1,4-5H2,(H,15,16)(H,17,18)/p-1
InChIKeyFFMPGDWTCYEOAR-UHFFFAOYSA-M
MW312.70 g/mol
LogP2.14
Rot. Bonds6

About 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene

2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene (PubChem CID 175202534) has the molecular formula C10H9ClF2NO4S- and a molecular weight of 312.70 g/mol. Its IUPAC name is 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene.

Molecular Properties

Compound Name2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene
PubChem CID175202534
Molecular FormulaC10H9ClF2NO4S-
Molecular Weight312.70 g/mol
Exact Mass311.99
IUPAC Name2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene
SMILESO=C(O)c1c(F)ccc(N(CCCF)S(=O)[O-])c1Cl
InChIInChI=1S/C10H10ClF2NO4S/c11-9-7(14(19(17)18)5-1-4-12)3-2-6(13)8(9)10(15)16/h2-3H,1,4-5H2,(H,15,16)(H,17,18)/p-1
InChIKeyFFMPGDWTCYEOAR-UHFFFAOYSA-M
XLogP2.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 52.14
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-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene?
The IUPAC name of 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene (CID 175202534) is 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene.
What is the SMILES notation for 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene?
The canonical SMILES for 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene is O=C(O)c1c(F)ccc(N(CCCF)S(=O)[O-])c1Cl.
What is the InChIKey of 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene?
The InChIKey is FFMPGDWTCYEOAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10ClF2NO4S/c11-9-7(14(19(17)18)5-1-4-12)3-2-6(13)8(9)10(15)16/h2-3H,1,4-5H2,(H,15,16)(H,17,18)/p-1.
What are the key properties of 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene?
2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene has a molecular weight of 312.70 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene is sourced from PubChem (CID 175202534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).