2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene

C11H8NO4S2- — CID 174531796

IUPAC2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene
SMILESO=C(O)c1ccc(-c2ccc(NS(=O)[O-])s2)cc1
InChIInChI=1S/C11H9NO4S2/c13-11(14)8-3-1-7(2-4-8)9-5-6-10(17-9)12-18(15)16/h1-6,12H,(H,13,14)(H,15,16)/p-1
InChIKeyDOFGWGZAAQXLPB-UHFFFAOYSA-M
MW282.32 g/mol
LogP2.32
Rot. Bonds4

About 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene

2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene (PubChem CID 174531796) has the molecular formula C11H8NO4S2- and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene.

Molecular Properties

Compound Name2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene
PubChem CID174531796
Molecular FormulaC11H8NO4S2-
Molecular Weight282.32 g/mol
Exact Mass281.99
IUPAC Name2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene
SMILESO=C(O)c1ccc(-c2ccc(NS(=O)[O-])s2)cc1
InChIInChI=1S/C11H9NO4S2/c13-11(14)8-3-1-7(2-4-8)9-5-6-10(17-9)12-18(15)16/h1-6,12H,(H,13,14)(H,15,16)/p-1
InChIKeyDOFGWGZAAQXLPB-UHFFFAOYSA-M
XLogP2.32
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 53472843
4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid
CID 142325467
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 58256876
4-(5-ethylsulfonylthiophen-2-yl)benzoic acid
CID 59264655
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
terephthalic acid
CID 160582437
2-carboxy-5-(4-chlorophenyl)-3-[4-(sulfinatoamino)phenyl]thiophene
CID 118213662
4-(4-sulfinophenyl)benzoic acid
CID 66915219
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
4-(1,2-thiazol-5-yl)benzoic acid
CID 53426798
5-(sulfinoamino)thiophene-2-carboxylic acid
CID 21266032
chromium;terephthalic acid
CID 87187082

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene?
The IUPAC name of 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene (CID 174531796) is 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene.
What is the SMILES notation for 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene?
The canonical SMILES for 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene is O=C(O)c1ccc(-c2ccc(NS(=O)[O-])s2)cc1.
What is the InChIKey of 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene?
The InChIKey is DOFGWGZAAQXLPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO4S2/c13-11(14)8-3-1-7(2-4-8)9-5-6-10(17-9)12-18(15)16/h1-6,12H,(H,13,14)(H,15,16)/p-1.
What are the key properties of 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene?
2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene has a molecular weight of 282.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene is sourced from PubChem (CID 174531796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).