2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid

C18H17Cl2FO3S — CID 162522625

IUPAC2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid
SMILESCC(C)c1c(O)ccc(Cc2c(Cl)cc(SCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C18H17Cl2FO3S/c1-9(2)17-15(22)4-3-10(18(17)21)5-12-13(19)6-11(7-14(12)20)25-8-16(23)24/h3-4,6-7,9,22H,5,8H2,1-2H3,(H,23,24)
InChIKeyRCVUANAPYNWYJJ-UHFFFAOYSA-N
MW403.30 g/mol
LogP5.73
Rot. Bonds6

About 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid

2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid (PubChem CID 162522625) has the molecular formula C18H17Cl2FO3S and a molecular weight of 403.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid
PubChem CID162522625
Molecular FormulaC18H17Cl2FO3S
Molecular Weight403.30 g/mol
Exact Mass402.03
IUPAC Name2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid
SMILESCC(C)c1c(O)ccc(Cc2c(Cl)cc(SCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C18H17Cl2FO3S/c1-9(2)17-15(22)4-3-10(18(17)21)5-12-13(19)6-11(7-14(12)20)25-8-16(23)24/h3-4,6-7,9,22H,5,8H2,1-2H3,(H,23,24)
InChIKeyRCVUANAPYNWYJJ-UHFFFAOYSA-N
XLogP5.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid
CID 162522765
(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide
CID 162522904
2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylanilino]-N-methylacetamide
CID 162522729
4-[(2-chloro-6-methyl-4-phenylmethoxyphenyl)methyl]-3-fluoro-2-propan-2-ylphenol
CID 170081193
2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
CID 162522452
[3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
CID 169008694
3,4-difluoro-2-propan-2-ylphenol
CID 130384199
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-pyridazin-4-ylacetamide
CID 162522651
2-[[7-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-1-methyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 162522393
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]acetic acid
CID 162522675
2-[4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3-prop-1-en-2-ylphenoxy]-N-methylacetamide
CID 162522458

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid (CID 162522625) is 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid is CC(C)c1c(O)ccc(Cc2c(Cl)cc(SCC(=O)O)cc2Cl)c1F.
What is the InChIKey of 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid?
The InChIKey is RCVUANAPYNWYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FO3S/c1-9(2)17-15(22)4-3-10(18(17)21)5-12-13(19)6-11(7-14(12)20)25-8-16(23)24/h3-4,6-7,9,22H,5,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid?
2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid has a molecular weight of 403.30 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 162522625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).