(2-chloro-4-methylphenyl)methanesulfinic acid

C8H9ClO2S — CID 174497661

IUPAC(2-chloro-4-methylphenyl)methanesulfinic acid
SMILESCc1ccc(CS(=O)O)c(Cl)c1
InChIInChI=1S/C8H9ClO2S/c1-6-2-3-7(5-12(10)11)8(9)4-6/h2-4H,5H2,1H3,(H,10,11)
InChIKeyPNVNGJFDPKBIDV-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.37
Rot. Bonds2

About (2-chloro-4-methylphenyl)methanesulfinic acid

(2-chloro-4-methylphenyl)methanesulfinic acid (PubChem CID 174497661) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)methanesulfinic acid
PubChem CID174497661
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name(2-chloro-4-methylphenyl)methanesulfinic acid
SMILESCc1ccc(CS(=O)O)c(Cl)c1
InChIInChI=1S/C8H9ClO2S/c1-6-2-3-7(5-12(10)11)8(9)4-6/h2-4H,5H2,1H3,(H,10,11)
InChIKeyPNVNGJFDPKBIDV-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid
CID 106869012
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
2-(2-chloro-4-methylphenyl)ethanethioamide
CID 106863362
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
CID 106871027
(5-bromo-2-chlorophenyl)methanesulfinic acid
CID 174598846
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
N-[(2-chloro-4-methylphenyl)methyl]acetamide
CID 91098777
methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107778041

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)methanesulfinic acid?
The IUPAC name of (2-chloro-4-methylphenyl)methanesulfinic acid (CID 174497661) is (2-chloro-4-methylphenyl)methanesulfinic acid.
What is the SMILES notation for (2-chloro-4-methylphenyl)methanesulfinic acid?
The canonical SMILES for (2-chloro-4-methylphenyl)methanesulfinic acid is Cc1ccc(CS(=O)O)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)methanesulfinic acid?
The InChIKey is PNVNGJFDPKBIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-6-2-3-7(5-12(10)11)8(9)4-6/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of (2-chloro-4-methylphenyl)methanesulfinic acid?
(2-chloro-4-methylphenyl)methanesulfinic acid has a molecular weight of 204.68 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)methanesulfinic acid is sourced from PubChem (CID 174497661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).