4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid

C15H12Cl2O3S — CID 123106904

IUPAC4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2O3S/c16-13-6-5-12(14(17)7-13)9-21(20)8-10-1-3-11(4-2-10)15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyQGKQRTTWZNDUQX-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.14
Rot. Bonds5

About 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid

4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid (PubChem CID 123106904) has the molecular formula C15H12Cl2O3S and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
PubChem CID123106904
Molecular FormulaC15H12Cl2O3S
Molecular Weight343.23 g/mol
Exact Mass341.99
IUPAC Name4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2O3S/c16-13-6-5-12(14(17)7-13)9-21(20)8-10-1-3-11(4-2-10)15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyQGKQRTTWZNDUQX-UHFFFAOYSA-N
XLogP4.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 102768397
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109
4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid
CID 123107049
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106737
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
CID 116927200
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid (CID 123106904) is 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid?
The InChIKey is QGKQRTTWZNDUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3S/c16-13-6-5-12(14(17)7-13)9-21(20)8-10-1-3-11(4-2-10)15(18)19/h1-7H,8-9H2,(H,18,19).
What are the key properties of 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid?
4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid has a molecular weight of 343.23 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).