4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol

C19H20O8S2 — CID 91324180

IUPAC4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol
SMILESCOc1cc(C#CS(=O)(=O)CS(=O)(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C19H20O8S2/c1-26-18-11-14(3-5-16(18)20)7-9-28(22,23)13-29(24,25)10-8-15-4-6-17(21)19(12-15)27-2/h3-6,11-12,20-21H,7,9,13H2,1-2H3
InChIKeyKLVPYKNFBRHXEA-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.45
Rot. Bonds7

About 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol

4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol (PubChem CID 91324180) has the molecular formula C19H20O8S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol
PubChem CID91324180
Molecular FormulaC19H20O8S2
Molecular Weight440.50 g/mol
Exact Mass440.06
IUPAC Name4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol
SMILESCOc1cc(C#CS(=O)(=O)CS(=O)(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C19H20O8S2/c1-26-18-11-14(3-5-16(18)20)7-9-28(22,23)13-29(24,25)10-8-15-4-6-17(21)19(12-15)27-2/h3-6,11-12,20-21H,7,9,13H2,1-2H3
InChIKeyKLVPYKNFBRHXEA-UHFFFAOYSA-N
XLogP1.45
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methoxy-4-propylphenol
CID 144852330
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
tris(2-methoxy-4-propylphenol);phosphoric acid
CID 71328492
CID 175936648
CID 175936648
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
CID 169486394
4-[(2S)-2-amino-2-tritioethyl]-2-methoxyphenol
CID 10845923
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol?
The IUPAC name of 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol (CID 91324180) is 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol is COc1cc(C#CS(=O)(=O)CS(=O)(=O)CCc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol?
The InChIKey is KLVPYKNFBRHXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8S2/c1-26-18-11-14(3-5-16(18)20)7-9-28(22,23)13-29(24,25)10-8-15-4-6-17(21)19(12-15)27-2/h3-6,11-12,20-21H,7,9,13H2,1-2H3.
What are the key properties of 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol?
4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol has a molecular weight of 440.50 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol is sourced from PubChem (CID 91324180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).