4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid

C22H20N2O4S2 — CID 139432975

IUPAC4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid
SMILESCC(OC(=O)c1ccc(C(=O)O)cc1)(Sc1ccccc1N)Sc1ccccc1N
InChIInChI=1S/C22H20N2O4S2/c1-22(29-18-8-4-2-6-16(18)23,30-19-9-5-3-7-17(19)24)28-21(27)15-12-10-14(11-13-15)20(25)26/h2-13H,23-24H2,1H3,(H,25,26)
InChIKeyJEWJVULWCDBEBH-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.96
Rot. Bonds7

About 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid

4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid (PubChem CID 139432975) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid
PubChem CID139432975
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid
SMILESCC(OC(=O)c1ccc(C(=O)O)cc1)(Sc1ccccc1N)Sc1ccccc1N
InChIInChI=1S/C22H20N2O4S2/c1-22(29-18-8-4-2-6-16(18)23,30-19-9-5-3-7-17(19)24)28-21(27)15-12-10-14(11-13-15)20(25)26/h2-13H,23-24H2,1H3,(H,25,26)
InChIKeyJEWJVULWCDBEBH-UHFFFAOYSA-N
XLogP4.96
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
CID 175119193
2-methylaniline;terephthalic acid
CID 174605990
4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
CID 162139404
CID 162139404
4-aminobenzoic acid;methyl 2-aminobenzoate
CID 174874321
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
benzoic acid;methanamine
CID 158244769
benzene-1,2-diamine;carbonic acid
CID 22256139
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid?
The IUPAC name of 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid (CID 139432975) is 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid is CC(OC(=O)c1ccc(C(=O)O)cc1)(Sc1ccccc1N)Sc1ccccc1N.
What is the InChIKey of 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid?
The InChIKey is JEWJVULWCDBEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-22(29-18-8-4-2-6-16(18)23,30-19-9-5-3-7-17(19)24)28-21(27)15-12-10-14(11-13-15)20(25)26/h2-13H,23-24H2,1H3,(H,25,26).
What are the key properties of 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid?
4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid has a molecular weight of 440.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 139432975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).