3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid

C19H16N2O2S2 — CID 134319397

IUPAC3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
SMILESNc1ccc(Sc2cc(Sc3ccc(N)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C19H16N2O2S2/c20-13-1-5-15(6-2-13)24-17-9-12(19(22)23)10-18(11-17)25-16-7-3-14(21)4-8-16/h1-11H,20-21H2,(H,22,23)
InChIKeyROVSNTHLJJMOMW-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.85
Rot. Bonds5

About 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid

3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid (PubChem CID 134319397) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
PubChem CID134319397
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC Name3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
SMILESNc1ccc(Sc2cc(Sc3ccc(N)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C19H16N2O2S2/c20-13-1-5-15(6-2-13)24-17-9-12(19(22)23)10-18(11-17)25-16-7-3-14(21)4-8-16/h1-11H,20-21H2,(H,22,23)
InChIKeyROVSNTHLJJMOMW-UHFFFAOYSA-N
XLogP4.85
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
4-(4-aminophenyl)sulfanylbenzamide
CID 68503795
4-(4-aminophenyl)sulfanylaniline
CID 8765
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
CID 172767370
4-aminobenzoic acid;hydrofluoride
CID 159690577
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
CID 91879983

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid?
The IUPAC name of 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid (CID 134319397) is 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid.
What is the SMILES notation for 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid?
The canonical SMILES for 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid is Nc1ccc(Sc2cc(Sc3ccc(N)cc3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid?
The InChIKey is ROVSNTHLJJMOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S2/c20-13-1-5-15(6-2-13)24-17-9-12(19(22)23)10-18(11-17)25-16-7-3-14(21)4-8-16/h1-11H,20-21H2,(H,22,23).
What are the key properties of 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid?
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid has a molecular weight of 368.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid is sourced from PubChem (CID 134319397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).