2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate

C20H22Cl2NO5S- — CID 166119153

IUPAC2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(=O)[O-])cc2Cl)ccc1O
InChIInChI=1S/C20H23Cl2NO5S/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)28-11-20(25)23-5-6-29(26)27/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyIHAOBOHIWUCFOL-UHFFFAOYSA-M
MW459.37 g/mol
LogP3.79
Rot. Bonds9

About 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate

2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate (PubChem CID 166119153) has the molecular formula C20H22Cl2NO5S- and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate.

Molecular Properties

Compound Name2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
PubChem CID166119153
Molecular FormulaC20H22Cl2NO5S-
Molecular Weight459.37 g/mol
Exact Mass458.06
IUPAC Name2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(=O)[O-])cc2Cl)ccc1O
InChIInChI=1S/C20H23Cl2NO5S/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)28-11-20(25)23-5-6-29(26)27/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyIHAOBOHIWUCFOL-UHFFFAOYSA-M
XLogP3.79
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane
CID 171083537
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
CID 139426706
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
CID 139426625
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
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
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate?
The IUPAC name of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate (CID 166119153) is 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate.
What is the SMILES notation for 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate?
The canonical SMILES for 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate is CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(=O)[O-])cc2Cl)ccc1O.
What is the InChIKey of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate?
The InChIKey is IHAOBOHIWUCFOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23Cl2NO5S/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)28-11-20(25)23-5-6-29(26)27/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27)/p-1.
What are the key properties of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate?
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate has a molecular weight of 459.37 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate is sourced from PubChem (CID 166119153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).