(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate

C10H10F2O3S — CID 163433987

IUPAC(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
SMILESCOc1ccc(COC(=O)C(F)(F)S)cc1
InChIInChI=1S/C10H10F2O3S/c1-14-8-4-2-7(3-5-8)6-15-9(13)10(11,12)16/h2-5,16H,6H2,1H3
InChIKeyASXDCISOCNJEPZ-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.26
Rot. Bonds4

About (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate

(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate (PubChem CID 163433987) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
PubChem CID163433987
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
SMILESCOc1ccc(COC(=O)C(F)(F)S)cc1
InChIInChI=1S/C10H10F2O3S/c1-14-8-4-2-7(3-5-8)6-15-9(13)10(11,12)16/h2-5,16H,6H2,1H3
InChIKeyASXDCISOCNJEPZ-UHFFFAOYSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
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(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172841
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
1-methoxy-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene
CID 135080500
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate?
The IUPAC name of (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate (CID 163433987) is (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate is COc1ccc(COC(=O)C(F)(F)S)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate?
The InChIKey is ASXDCISOCNJEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3S/c1-14-8-4-2-7(3-5-8)6-15-9(13)10(11,12)16/h2-5,16H,6H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate?
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate has a molecular weight of 248.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate is sourced from PubChem (CID 163433987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).