3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid

C14H10Cl2O3S — CID 115279690

IUPAC3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H10Cl2O3S/c15-11-5-2-6-12(16)13(11)20(19)8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyYGDIWVUBCZCVDR-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.00
Rot. Bonds4

About 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid

3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid (PubChem CID 115279690) has the molecular formula C14H10Cl2O3S and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
PubChem CID115279690
Molecular FormulaC14H10Cl2O3S
Molecular Weight329.20 g/mol
Exact Mass327.97
IUPAC Name3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H10Cl2O3S/c15-11-5-2-6-12(16)13(11)20(19)8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyYGDIWVUBCZCVDR-UHFFFAOYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
CID 113318169
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109634
3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
CID 123109865
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
3-ethylbenzoic acid;propane
CID 177324794
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid (CID 115279690) is 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid is O=C(O)c1cccc(CS(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid?
The InChIKey is YGDIWVUBCZCVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O3S/c15-11-5-2-6-12(16)13(11)20(19)8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid?
3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid has a molecular weight of 329.20 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 115279690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).