1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate

C10H8F3O4S- — CID 174274247

IUPAC1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate
SMILESCC(c1ccc(C(=O)O)c(C(F)(F)F)c1)S(=O)[O-]
InChIInChI=1S/C10H9F3O4S/c1-5(18(16)17)6-2-3-7(9(14)15)8(4-6)10(11,12)13/h2-5H,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyPZINNPTZFSRUOR-UHFFFAOYSA-M
MW281.23 g/mol
LogP2.34
Rot. Bonds3

About 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate

1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate (PubChem CID 174274247) has the molecular formula C10H8F3O4S- and a molecular weight of 281.23 g/mol. Its IUPAC name is 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate.

Molecular Properties

Compound Name1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate
PubChem CID174274247
Molecular FormulaC10H8F3O4S-
Molecular Weight281.23 g/mol
Exact Mass281.01
IUPAC Name1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate
SMILESCC(c1ccc(C(=O)O)c(C(F)(F)F)c1)S(=O)[O-]
InChIInChI=1S/C10H9F3O4S/c1-5(18(16)17)6-2-3-7(9(14)15)8(4-6)10(11,12)13/h2-5H,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyPZINNPTZFSRUOR-UHFFFAOYSA-M
XLogP2.34
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
CID 67395946
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 66126196

Frequently Asked Questions

What is the IUPAC name of 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate?
The IUPAC name of 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate (CID 174274247) is 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate.
What is the SMILES notation for 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate?
The canonical SMILES for 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate is CC(c1ccc(C(=O)O)c(C(F)(F)F)c1)S(=O)[O-].
What is the InChIKey of 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate?
The InChIKey is PZINNPTZFSRUOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F3O4S/c1-5(18(16)17)6-2-3-7(9(14)15)8(4-6)10(11,12)13/h2-5H,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate?
1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate has a molecular weight of 281.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate is sourced from PubChem (CID 174274247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).