methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate

C16H14O6S — CID 520131

IUPACmethyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccc(O)c(C(=O)OC)c2)ccc1O
InChIInChI=1S/C16H14O6S/c1-21-15(19)11-7-9(3-5-13(11)17)23-10-4-6-14(18)12(8-10)16(20)22-2/h3-8,17-18H,1-2H3
InChIKeyKVTWYSPFORFKDI-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate

methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate (PubChem CID 520131) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate
PubChem CID520131
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Namemethyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccc(O)c(C(=O)OC)c2)ccc1O
InChIInChI=1S/C16H14O6S/c1-21-15(19)11-7-9(3-5-13(11)17)23-10-4-6-14(18)12(8-10)16(20)22-2/h3-8,17-18H,1-2H3
InChIKeyKVTWYSPFORFKDI-UHFFFAOYSA-N
XLogP2.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate (CID 520131) is methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate is COC(=O)c1cc(Sc2ccc(O)c(C(=O)OC)c2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate?
The InChIKey is KVTWYSPFORFKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-21-15(19)11-7-9(3-5-13(11)17)23-10-4-6-14(18)12(8-10)16(20)22-2/h3-8,17-18H,1-2H3.
What are the key properties of methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate?
methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate has a molecular weight of 334.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-(4-hydroxy-3-methoxycarbonylphenyl)sulfanylbenzoate is sourced from PubChem (CID 520131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).