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

C14H11BrO3S — CID 91877289

IUPAC4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
SMILESCOc1cc(Sc2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C14H11BrO3S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8H,1H3,(H,16,17)
InChIKeyQIKXRZHJSMNIEQ-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.31
Rot. Bonds4

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

4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid (PubChem CID 91877289) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
PubChem CID91877289
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
SMILESCOc1cc(Sc2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C14H11BrO3S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8H,1H3,(H,16,17)
InChIKeyQIKXRZHJSMNIEQ-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-bromo-4-(4-bromophenyl)sulfanyl-1-methoxybenzene
CID 91877376
4-(4-bromophenyl)sulfanyl-2-chloro-1-methoxybenzene
CID 91877375
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid (CID 91877289) is 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid is COc1cc(Sc2ccc(Br)cc2)ccc1C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid?
The InChIKey is QIKXRZHJSMNIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c1-18-13-8-11(6-7-12(13)14(16)17)19-10-4-2-9(15)3-5-10/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid?
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid has a molecular weight of 339.21 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid is sourced from PubChem (CID 91877289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).