2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid

C20H23ClO4S — CID 162522555

IUPAC2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid
SMILESCc1cc(CS(=O)CC(=O)O)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H23ClO4S/c1-12(2)16-7-14(4-5-19(16)22)8-17-13(3)6-15(9-18(17)21)10-26(25)11-20(23)24/h4-7,9,12,22H,8,10-11H2,1-3H3,(H,23,24)
InChIKeyXXRBJYGFBOTAAI-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.40
Rot. Bonds7

About 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid

2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid (PubChem CID 162522555) has the molecular formula C20H23ClO4S and a molecular weight of 394.92 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid
PubChem CID162522555
Molecular FormulaC20H23ClO4S
Molecular Weight394.92 g/mol
Exact Mass394.10
IUPAC Name2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid
SMILESCc1cc(CS(=O)CC(=O)O)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H23ClO4S/c1-12(2)16-7-14(4-5-19(16)22)8-17-13(3)6-15(9-18(17)21)10-26(25)11-20(23)24/h4-7,9,12,22H,8,10-11H2,1-3H3,(H,23,24)
InChIKeyXXRBJYGFBOTAAI-UHFFFAOYSA-N
XLogP4.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]acetic acid
CID 162522675
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid
CID 162522810
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
CID 162522770
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
CID 15942558
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
CID 162522712
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
CID 15941716
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid?
The IUPAC name of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid (CID 162522555) is 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid?
The canonical SMILES for 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid is Cc1cc(CS(=O)CC(=O)O)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid?
The InChIKey is XXRBJYGFBOTAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4S/c1-12(2)16-7-14(4-5-19(16)22)8-17-13(3)6-15(9-18(17)21)10-26(25)11-20(23)24/h4-7,9,12,22H,8,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid?
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid has a molecular weight of 394.92 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid is sourced from PubChem (CID 162522555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).