2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid

C9H8F2O3S — CID 81217752

IUPAC2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid
SMILESCOc1cccc(SC(F)(F)C(=O)O)c1
InChIInChI=1S/C9H8F2O3S/c1-14-6-3-2-4-7(5-6)15-9(10,11)8(12)13/h2-5H,1H3,(H,12,13)
InChIKeyBFIMUDSZHKRZKE-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.46
Rot. Bonds4

About 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid

2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid (PubChem CID 81217752) has the molecular formula C9H8F2O3S and a molecular weight of 234.22 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid
PubChem CID81217752
Molecular FormulaC9H8F2O3S
Molecular Weight234.22 g/mol
Exact Mass234.02
IUPAC Name2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid
SMILESCOc1cccc(SC(F)(F)C(=O)O)c1
InChIInChI=1S/C9H8F2O3S/c1-14-6-3-2-4-7(5-6)15-9(10,11)8(12)13/h2-5H,1H3,(H,12,13)
InChIKeyBFIMUDSZHKRZKE-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
anisole;2,2,2-trifluoroacetic acid
CID 66633105
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
methyl 2-(3-methoxyphenyl)sulfanyl-2-phenylpenta-3,4-dienoate
CID 135006507
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
S-(3-methoxyphenyl) N,N-diethylcarbamothioate
CID 10847603

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid (CID 81217752) is 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid is COc1cccc(SC(F)(F)C(=O)O)c1.
What is the InChIKey of 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid?
The InChIKey is BFIMUDSZHKRZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O3S/c1-14-6-3-2-4-7(5-6)15-9(10,11)8(12)13/h2-5H,1H3,(H,12,13).
What are the key properties of 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid?
2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid has a molecular weight of 234.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid is sourced from PubChem (CID 81217752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).