ethane;fluoro-(4-methylphenyl)methanesulfinic acid

C10H15FO2S — CID 143524214

IUPACethane;fluoro-(4-methylphenyl)methanesulfinic acid
SMILESCC.Cc1ccc(C(F)S(=O)O)cc1
InChIInChI=1S/C8H9FO2S.C2H6/c1-6-2-4-7(5-3-6)8(9)12(10)11;1-2/h2-5,8H,1H3,(H,10,11);1-2H3
InChIKeyOTXZFABCNORGEP-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.21
Rot. Bonds2

About ethane;fluoro-(4-methylphenyl)methanesulfinic acid

ethane;fluoro-(4-methylphenyl)methanesulfinic acid (PubChem CID 143524214) has the molecular formula C10H15FO2S and a molecular weight of 218.29 g/mol. Its IUPAC name is ethane;fluoro-(4-methylphenyl)methanesulfinic acid.

Molecular Properties

Compound Nameethane;fluoro-(4-methylphenyl)methanesulfinic acid
PubChem CID143524214
Molecular FormulaC10H15FO2S
Molecular Weight218.29 g/mol
Exact Mass218.08
IUPAC Nameethane;fluoro-(4-methylphenyl)methanesulfinic acid
SMILESCC.Cc1ccc(C(F)S(=O)O)cc1
InChIInChI=1S/C8H9FO2S.C2H6/c1-6-2-4-7(5-3-6)8(9)12(10)11;1-2/h2-5,8H,1H3,(H,10,11);1-2H3
InChIKeyOTXZFABCNORGEP-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.21
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

1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
sulfino 2-(4-methylphenyl)propanoate
CID 91617236
[fluoro-(4-methylphenyl)methyl]phosphane
CID 144982397
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
1,1-difluoroethane;1,4-xylene
CID 169209229
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
ethane;methanol;1,4-xylene
CID 171074418
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
2,2-difluoro-1-[4-(4-methylphenyl)phenyl]ethanol
CID 159994137
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
CID 57252152
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195

Frequently Asked Questions

What is the IUPAC name of ethane;fluoro-(4-methylphenyl)methanesulfinic acid?
The IUPAC name of ethane;fluoro-(4-methylphenyl)methanesulfinic acid (CID 143524214) is ethane;fluoro-(4-methylphenyl)methanesulfinic acid.
What is the SMILES notation for ethane;fluoro-(4-methylphenyl)methanesulfinic acid?
The canonical SMILES for ethane;fluoro-(4-methylphenyl)methanesulfinic acid is CC.Cc1ccc(C(F)S(=O)O)cc1.
What is the InChIKey of ethane;fluoro-(4-methylphenyl)methanesulfinic acid?
The InChIKey is OTXZFABCNORGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2S.C2H6/c1-6-2-4-7(5-3-6)8(9)12(10)11;1-2/h2-5,8H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;fluoro-(4-methylphenyl)methanesulfinic acid?
ethane;fluoro-(4-methylphenyl)methanesulfinic acid has a molecular weight of 218.29 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoro-(4-methylphenyl)methanesulfinic acid is sourced from PubChem (CID 143524214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).