5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol

C16H12BrF3O3S — CID 138667776

IUPAC5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
SMILESCOc1cc(F)cc(Oc2ccc3c(c2Br)C(O)C(F)(F)SC3)c1
InChIInChI=1S/C16H12BrF3O3S/c1-22-10-4-9(18)5-11(6-10)23-12-3-2-8-7-24-16(19,20)15(21)13(8)14(12)17/h2-6,15,21H,7H2,1H3
InChIKeyBOVNQGMNAMOPPV-UHFFFAOYSA-N
MW421.23 g/mol
LogP5.26
Rot. Bonds3

About 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol

5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol (PubChem CID 138667776) has the molecular formula C16H12BrF3O3S and a molecular weight of 421.23 g/mol. Its IUPAC name is 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol.

Molecular Properties

Compound Name5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
PubChem CID138667776
Molecular FormulaC16H12BrF3O3S
Molecular Weight421.23 g/mol
Exact Mass419.96
IUPAC Name5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
SMILESCOc1cc(F)cc(Oc2ccc3c(c2Br)C(O)C(F)(F)SC3)c1
InChIInChI=1S/C16H12BrF3O3S/c1-22-10-4-9(18)5-11(6-10)23-12-3-2-8-7-24-16(19,20)15(21)13(8)14(12)17/h2-6,15,21H,7H2,1H3
InChIKeyBOVNQGMNAMOPPV-UHFFFAOYSA-N
XLogP5.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.23
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol
CID 138667675
4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol
CID 123388395
4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine
CID 138667473
4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
CID 145060299
7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-2,3-dihydro-1H-inden-1-ol
CID 123615579
(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol
CID 137417077
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethoxybenzene
CID 107087773
2-(3,5-dimethoxyphenoxy)-5-fluorobenzenecarbothioamide
CID 63675108
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
1-[2-(3,5-dimethoxyphenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 43589963
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol?
The IUPAC name of 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol (CID 138667776) is 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol.
What is the SMILES notation for 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol?
The canonical SMILES for 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol is COc1cc(F)cc(Oc2ccc3c(c2Br)C(O)C(F)(F)SC3)c1.
What is the InChIKey of 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol?
The InChIKey is BOVNQGMNAMOPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O3S/c1-22-10-4-9(18)5-11(6-10)23-12-3-2-8-7-24-16(19,20)15(21)13(8)14(12)17/h2-6,15,21H,7H2,1H3.
What are the key properties of 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol?
5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol has a molecular weight of 421.23 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol is sourced from PubChem (CID 138667776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).