2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid

C14H10Cl2O2S — CID 112736361

IUPAC2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c1-8-3-2-4-12(14(17)18)13(8)19-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,18)
InChIKeyBFGKITMPPKZBCD-UHFFFAOYSA-N
MW313.21 g/mol
LogP5.15
Rot. Bonds3

About 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid

2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid (PubChem CID 112736361) has the molecular formula C14H10Cl2O2S and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
PubChem CID112736361
Molecular FormulaC14H10Cl2O2S
Molecular Weight313.21 g/mol
Exact Mass311.98
IUPAC Name2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c1-8-3-2-4-12(14(17)18)13(8)19-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,18)
InChIKeyBFGKITMPPKZBCD-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-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 107112700
3-methyl-2-(1-methylpyrazol-4-yl)sulfanylbenzoic acid
CID 107112677
3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875813
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
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-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112697
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
CID 107112661

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
The IUPAC name of 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid (CID 112736361) is 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid.
What is the SMILES notation for 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
The canonical SMILES for 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
The InChIKey is BFGKITMPPKZBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2S/c1-8-3-2-4-12(14(17)18)13(8)19-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid?
2-(3,5-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-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid is sourced from PubChem (CID 112736361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).