5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid

C17H17BrO2S — CID 114896229

IUPAC5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H17BrO2S/c1-17(2,3)11-4-7-13(8-5-11)21-15-9-6-12(18)10-14(15)16(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyLDKNAIWVIRQXFW-UHFFFAOYSA-N
MW365.29 g/mol
LogP5.60
Rot. Bonds3

About 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid

5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid (PubChem CID 114896229) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
PubChem CID114896229
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Name5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H17BrO2S/c1-17(2,3)11-4-7-13(8-5-11)21-15-9-6-12(18)10-14(15)16(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyLDKNAIWVIRQXFW-UHFFFAOYSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.29
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 82954030
(5-bromo-2-methylphenyl)-(4-tert-butylphenyl)methanone
CID 65306382
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
(5-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanone
CID 43337748
5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
CID 114892333

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid?
The IUPAC name of 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid (CID 114896229) is 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid is CC(C)(C)c1ccc(Sc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid?
The InChIKey is LDKNAIWVIRQXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c1-17(2,3)11-4-7-13(8-5-11)21-15-9-6-12(18)10-14(15)16(19)20/h4-10H,1-3H3,(H,19,20).
What are the key properties of 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid?
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid has a molecular weight of 365.29 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 114896229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).