4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid

C14H13NO3S — CID 91880013

IUPAC4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
SMILESCOc1cc(Sc2ccc(N)cc2)ccc1C(=O)O
InChIInChI=1S/C14H13NO3S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8H,15H2,1H3,(H,16,17)
InChIKeyXTZRCESCONZNSJ-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.13
Rot. Bonds4

About 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid

4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid (PubChem CID 91880013) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
PubChem CID91880013
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
SMILESCOc1cc(Sc2ccc(N)cc2)ccc1C(=O)O
InChIInChI=1S/C14H13NO3S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8H,15H2,1H3,(H,16,17)
InChIKeyXTZRCESCONZNSJ-UHFFFAOYSA-N
XLogP3.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
4-(3-aminophenyl)-2-methoxybenzoic acid
CID 53224921
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid (CID 91880013) is 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid is COc1cc(Sc2ccc(N)cc2)ccc1C(=O)O.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid?
The InChIKey is XTZRCESCONZNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid?
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid has a molecular weight of 275.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid is sourced from PubChem (CID 91880013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).