2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene

C10H10Cl2FNO3S — CID 91571740

IUPAC2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene
SMILESCCCN(c1ccc(Cl)c(C(=O)Cl)c1F)S(=O)O
InChIInChI=1S/C10H10Cl2FNO3S/c1-2-5-14(18(16)17)7-4-3-6(11)8(9(7)13)10(12)15/h3-4H,2,5H2,1H3,(H,16,17)
InChIKeyGCRDPHVVNMVNQU-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.21
Rot. Bonds5

About 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene

2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene (PubChem CID 91571740) has the molecular formula C10H10Cl2FNO3S and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene.

Molecular Properties

Compound Name2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene
PubChem CID91571740
Molecular FormulaC10H10Cl2FNO3S
Molecular Weight314.17 g/mol
Exact Mass312.97
IUPAC Name2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene
SMILESCCCN(c1ccc(Cl)c(C(=O)Cl)c1F)S(=O)O
InChIInChI=1S/C10H10Cl2FNO3S/c1-2-5-14(18(16)17)7-4-3-6(11)8(9(7)13)10(12)15/h3-4H,2,5H2,1H3,(H,16,17)
InChIKeyGCRDPHVVNMVNQU-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene?
The IUPAC name of 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene (CID 91571740) is 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene.
What is the SMILES notation for 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene?
The canonical SMILES for 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene is CCCN(c1ccc(Cl)c(C(=O)Cl)c1F)S(=O)O.
What is the InChIKey of 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene?
The InChIKey is GCRDPHVVNMVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2FNO3S/c1-2-5-14(18(16)17)7-4-3-6(11)8(9(7)13)10(12)15/h3-4H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene?
2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene has a molecular weight of 314.17 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene is sourced from PubChem (CID 91571740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).