2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid

C14H10Cl2O3S — CID 81308961

IUPAC2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H10Cl2O3S/c1-19-8-2-4-10(14(17)18)13(6-8)20-9-3-5-11(15)12(16)7-9/h2-7H,1H3,(H,17,18)
InChIKeyYAFGXXVMQVMUIN-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.85
Rot. Bonds4

About 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid

2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid (PubChem CID 81308961) has the molecular formula C14H10Cl2O3S and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
PubChem CID81308961
Molecular FormulaC14H10Cl2O3S
Molecular Weight329.20 g/mol
Exact Mass327.97
IUPAC Name2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H10Cl2O3S/c1-19-8-2-4-10(14(17)18)13(6-8)20-9-3-5-11(15)12(16)7-9/h2-7H,1H3,(H,17,18)
InChIKeyYAFGXXVMQVMUIN-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
CID 81309184
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid
CID 142031405
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
CID 81309407
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
CID 81309694

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid (CID 81308961) is 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Sc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid?
The InChIKey is YAFGXXVMQVMUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O3S/c1-19-8-2-4-10(14(17)18)13(6-8)20-9-3-5-11(15)12(16)7-9/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid?
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid has a molecular weight of 329.20 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid is sourced from PubChem (CID 81308961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).