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

C18H18Cl2O4S — CID 162522810

IUPAC2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(S(=O)CC(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C18H18Cl2O4S/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)25(24)9-18(22)23/h3-5,7-8,10,21H,6,9H2,1-2H3,(H,22,23)
InChIKeySZQJKEISEZGNHX-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.61
Rot. Bonds6

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

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid (PubChem CID 162522810) has the molecular formula C18H18Cl2O4S and a molecular weight of 401.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid
PubChem CID162522810
Molecular FormulaC18H18Cl2O4S
Molecular Weight401.31 g/mol
Exact Mass400.03
IUPAC Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(S(=O)CC(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C18H18Cl2O4S/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)25(24)9-18(22)23/h3-5,7-8,10,21H,6,9H2,1-2H3,(H,22,23)
InChIKeySZQJKEISEZGNHX-UHFFFAOYSA-N
XLogP4.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.61
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]methylsulfinyl]acetic acid
CID 162522555
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
CID 162522770
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
CID 162522712
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]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
CID 166119153
4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol
CID 162522654
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 58885586
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid (CID 162522810) is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid is CC(C)c1cc(Cc2c(Cl)cc(S(=O)CC(=O)O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid?
The InChIKey is SZQJKEISEZGNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O4S/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)25(24)9-18(22)23/h3-5,7-8,10,21H,6,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid?
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid has a molecular weight of 401.31 g/mol, XLogP of 4.61, 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-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid is sourced from PubChem (CID 162522810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).