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

C14H10Cl2O2S — CID 107112700

IUPAC2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c1-8-3-2-4-10(14(17)18)13(8)19-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,18)
InChIKeyCQKTXHORVKEKJN-UHFFFAOYSA-N
MW313.21 g/mol
LogP5.15
Rot. Bonds3

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

2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid (PubChem CID 107112700) has the molecular formula C14H10Cl2O2S and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
PubChem CID107112700
Molecular FormulaC14H10Cl2O2S
Molecular Weight313.21 g/mol
Exact Mass311.98
IUPAC Name2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c1-8-3-2-4-10(14(17)18)13(8)19-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,18)
InChIKeyCQKTXHORVKEKJN-UHFFFAOYSA-N
XLogP5.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.21
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 112736361
3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid
CID 107112677
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875813
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107112631
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112697
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861
3-amino-2-naphthalen-2-ylsulfanylbenzoic acid
CID 115935940

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid (CID 107112700) is 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
The InChIKey is CQKTXHORVKEKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2S/c1-8-3-2-4-10(14(17)18)13(8)19-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid has a molecular weight of 313.21 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid is sourced from PubChem (CID 107112700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).