2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid

C14H10Cl2O2S — CID 20993468

IUPAC2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c15-10-5-11(16)7-12(6-10)19-8-9-3-1-2-4-13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyMAHIRMDTTLVTSJ-UHFFFAOYSA-N
MW313.21 g/mol
LogP4.98
Rot. Bonds4

About 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid

2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 20993468) has the molecular formula C14H10Cl2O2S and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
PubChem CID20993468
Molecular FormulaC14H10Cl2O2S
Molecular Weight313.21 g/mol
Exact Mass311.98
IUPAC Name2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10Cl2O2S/c15-10-5-11(16)7-12(6-10)19-8-9-3-1-2-4-13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyMAHIRMDTTLVTSJ-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid (CID 20993468) is 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is MAHIRMDTTLVTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2S/c15-10-5-11(16)7-12(6-10)19-8-9-3-1-2-4-13(9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid?
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 313.21 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 20993468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).