4-hydroxysulfanyl-2,6-dimethoxybenzoic acid

C9H10O5S — CID 163614088

IUPAC4-hydroxysulfanyl-2,6-dimethoxybenzoic acid
SMILESCOc1cc(SO)cc(OC)c1C(=O)O
InChIInChI=1S/C9H10O5S/c1-13-6-3-5(15-12)4-7(14-2)8(6)9(10)11/h3-4,12H,1-2H3,(H,10,11)
InChIKeyHIMMVWPAZKJESD-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.97
Rot. Bonds4

About 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid

4-hydroxysulfanyl-2,6-dimethoxybenzoic acid (PubChem CID 163614088) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-hydroxysulfanyl-2,6-dimethoxybenzoic acid
PubChem CID163614088
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name4-hydroxysulfanyl-2,6-dimethoxybenzoic acid
SMILESCOc1cc(SO)cc(OC)c1C(=O)O
InChIInChI=1S/C9H10O5S/c1-13-6-3-5(15-12)4-7(14-2)8(6)9(10)11/h3-4,12H,1-2H3,(H,10,11)
InChIKeyHIMMVWPAZKJESD-UHFFFAOYSA-N
XLogP1.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid?
The IUPAC name of 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid (CID 163614088) is 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid.
What is the SMILES notation for 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid?
The canonical SMILES for 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid is COc1cc(SO)cc(OC)c1C(=O)O.
What is the InChIKey of 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid?
The InChIKey is HIMMVWPAZKJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-13-6-3-5(15-12)4-7(14-2)8(6)9(10)11/h3-4,12H,1-2H3,(H,10,11).
What are the key properties of 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid?
4-hydroxysulfanyl-2,6-dimethoxybenzoic acid has a molecular weight of 230.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxysulfanyl-2,6-dimethoxybenzoic acid is sourced from PubChem (CID 163614088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).