4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid

C23H16BrNO4S — CID 145232975

IUPAC4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(SNc2ccc(Oc3cccc(Br)c3)cc2)c2ccccc2c1O
InChIInChI=1S/C23H16BrNO4S/c24-14-4-3-5-17(12-14)29-16-10-8-15(9-11-16)25-30-21-13-20(23(27)28)22(26)19-7-2-1-6-18(19)21/h1-13,25-26H,(H,27,28)
InChIKeyBYXVZDSLDVOZAI-UHFFFAOYSA-N
MW482.36 g/mol
LogP6.92
Rot. Bonds6

About 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid

4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 145232975) has the molecular formula C23H16BrNO4S and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID145232975
Molecular FormulaC23H16BrNO4S
Molecular Weight482.36 g/mol
Exact Mass481.00
IUPAC Name4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(SNc2ccc(Oc3cccc(Br)c3)cc2)c2ccccc2c1O
InChIInChI=1S/C23H16BrNO4S/c24-14-4-3-5-17(12-14)29-16-10-8-15(9-11-16)25-30-21-13-20(23(27)28)22(26)19-7-2-1-6-18(19)21/h1-13,25-26H,(H,27,28)
InChIKeyBYXVZDSLDVOZAI-UHFFFAOYSA-N
XLogP6.92
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid
CID 145232938
1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
CID 145232962
4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid
CID 145232970
4-(3-bromophenoxy)-2-chlorobenzoic acid
CID 63512624
bis[4-(3-bromophenoxy)phenyl]methanone
CID 22494465
4-(4-bromophenyl)-1-hydroxynaphthalene-2-carboxylic acid
CID 174875229
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 7342651
(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid
CID 29058852
2,5-dihydroxy-3,4-diphenoxybenzoic acid
CID 175281824
1-bromo-3-methoxybenzene;1-methoxy-3-phenoxybenzene;phenol
CID 157264679
[3-(4-bromophenoxy)phenyl]carbamic acid
CID 138629295
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid (CID 145232975) is 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc(SNc2ccc(Oc3cccc(Br)c3)cc2)c2ccccc2c1O.
What is the InChIKey of 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is BYXVZDSLDVOZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO4S/c24-14-4-3-5-17(12-14)29-16-10-8-15(9-11-16)25-30-21-13-20(23(27)28)22(26)19-7-2-1-6-18(19)21/h1-13,25-26H,(H,27,28).
What are the key properties of 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid?
4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 482.36 g/mol, XLogP of 6.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 145232975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).