2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid

C8H6Cl2O3S — CID 129405442

IUPAC2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid
SMILESC[S@](=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O3S/c1-14(13)7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)/t14-/m0/s1
InChIKeyQZBNILQLQYIEQS-AWEZNQCLSA-N
MW253.11 g/mol
LogP2.43
Rot. Bonds2

About 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid

2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid (PubChem CID 129405442) has the molecular formula C8H6Cl2O3S and a molecular weight of 253.11 g/mol. Its IUPAC name is 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid
PubChem CID129405442
Molecular FormulaC8H6Cl2O3S
Molecular Weight253.11 g/mol
Exact Mass251.94
IUPAC Name2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid
SMILESC[S@](=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O3S/c1-14(13)7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)/t14-/m0/s1
InChIKeyQZBNILQLQYIEQS-AWEZNQCLSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-ethyl-5-sulfinobenzoic acid
CID 10514729
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139
2-chloro-4-methyl-5-sulfanylbenzoic acid
CID 106861695
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-chloro-5-prop-1-enylterephthalic acid
CID 172799910
2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
CID 91881656
1-(2-chloro-5-methylsulfinylphenyl)ethanone
CID 23464958
6-chloro-2,3-dihydro-1H-indene-5-carboxylic acid
CID 125449044
3-chloronaphthalene-2-carboxylic acid;hydrochloride
CID 69376423

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid (CID 129405442) is 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid is C[S@](=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid?
The InChIKey is QZBNILQLQYIEQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C8H6Cl2O3S/c1-14(13)7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)/t14-/m0/s1.
What are the key properties of 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid?
2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid has a molecular weight of 253.11 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid is sourced from PubChem (CID 129405442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).