2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene

C17H11ClNO4S2- — CID 118213662

IUPAC2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene
SMILESO=C(O)c1sc(-c2ccc(Cl)cc2)cc1-c1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C17H12ClNO4S2/c18-12-5-1-11(2-6-12)15-9-14(16(24-15)17(20)21)10-3-7-13(8-4-10)19-25(22)23/h1-9,19H,(H,20,21)(H,22,23)/p-1
InChIKeyVGBSVSOJIRJKDO-UHFFFAOYSA-M
MW392.87 g/mol
LogP4.64
Rot. Bonds5

About 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene

2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene (PubChem CID 118213662) has the molecular formula C17H11ClNO4S2- and a molecular weight of 392.87 g/mol. Its IUPAC name is 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene.

Molecular Properties

Compound Name2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene
PubChem CID118213662
Molecular FormulaC17H11ClNO4S2-
Molecular Weight392.87 g/mol
Exact Mass391.98
IUPAC Name2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene
SMILESO=C(O)c1sc(-c2ccc(Cl)cc2)cc1-c1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C17H12ClNO4S2/c18-12-5-1-11(2-6-12)15-9-14(16(24-15)17(20)21)10-3-7-13(8-4-10)19-25(22)23/h1-9,19H,(H,20,21)(H,22,23)/p-1
InChIKeyVGBSVSOJIRJKDO-UHFFFAOYSA-M
XLogP4.64
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene?
The IUPAC name of 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene (CID 118213662) is 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene.
What is the SMILES notation for 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene?
The canonical SMILES for 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene is O=C(O)c1sc(-c2ccc(Cl)cc2)cc1-c1ccc(NS(=O)[O-])cc1.
What is the InChIKey of 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene?
The InChIKey is VGBSVSOJIRJKDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClNO4S2/c18-12-5-1-11(2-6-12)15-9-14(16(24-15)17(20)21)10-3-7-13(8-4-10)19-25(22)23/h1-9,19H,(H,20,21)(H,22,23)/p-1.
What are the key properties of 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene?
2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene has a molecular weight of 392.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene is sourced from PubChem (CID 118213662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).