[5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium

C12H12ClN2O5S+ — CID 172653939

IUPAC[5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium
SMILES[NH3+]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p+1
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-O
MW331.76 g/mol
LogP1.17
Rot. Bonds5

About [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium

[5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium (PubChem CID 172653939) has the molecular formula C12H12ClN2O5S+ and a molecular weight of 331.76 g/mol. Its IUPAC name is [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium.

Molecular Properties

Compound Name[5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium
PubChem CID172653939
Molecular FormulaC12H12ClN2O5S+
Molecular Weight331.76 g/mol
Exact Mass331.01
IUPAC Name[5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium
SMILES[NH3+]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p+1
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-O
XLogP1.17
TPSA124.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium?
The IUPAC name of [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium (CID 172653939) is [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium.
What is the SMILES notation for [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium?
The canonical SMILES for [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium is [NH3+]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium?
The InChIKey is ZZUFCTLCJUWOSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p+1.
What are the key properties of [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium?
[5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium has a molecular weight of 331.76 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium is sourced from PubChem (CID 172653939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).