2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol

C11H14O6S2 — CID 676994

IUPAC2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol
SMILESCOc1cc(C2CS(=O)(=O)CS(=O)(=O)C2)ccc1O
InChIInChI=1S/C11H14O6S2/c1-17-11-4-8(2-3-10(11)12)9-5-18(13,14)7-19(15,16)6-9/h2-4,9,12H,5-7H2,1H3
InChIKeyXHQOWQKJHUFCNE-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.29
Rot. Bonds2

About 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol

2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol (PubChem CID 676994) has the molecular formula C11H14O6S2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol.

Molecular Properties

Compound Name2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol
PubChem CID676994
Molecular FormulaC11H14O6S2
Molecular Weight306.36 g/mol
Exact Mass306.02
IUPAC Name2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol
SMILESCOc1cc(C2CS(=O)(=O)CS(=O)(=O)C2)ccc1O
InChIInChI=1S/C11H14O6S2/c1-17-11-4-8(2-3-10(11)12)9-5-18(13,14)7-19(15,16)6-9/h2-4,9,12H,5-7H2,1H3
InChIKeyXHQOWQKJHUFCNE-UHFFFAOYSA-N
XLogP0.29
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 129373304
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1,2-dihydropyrrol-5-one
CID 7236369
(5R)-5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dione
CID 699519
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
(4R)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184949
4-[4-[(E)-but-2-en-2-yl]-4-methylcyclohexyl]-2-methoxyphenol
CID 10214721
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136965642
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
CID 92640681
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol?
The IUPAC name of 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol (CID 676994) is 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol.
What is the SMILES notation for 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol?
The canonical SMILES for 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol is COc1cc(C2CS(=O)(=O)CS(=O)(=O)C2)ccc1O.
What is the InChIKey of 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol?
The InChIKey is XHQOWQKJHUFCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S2/c1-17-11-4-8(2-3-10(11)12)9-5-18(13,14)7-19(15,16)6-9/h2-4,9,12H,5-7H2,1H3.
What are the key properties of 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol?
2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol has a molecular weight of 306.36 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)phenol is sourced from PubChem (CID 676994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).