3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid

C11H8O4S — CID 142855010

IUPAC3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(SO)ccc2cc1O
InChIInChI=1S/C11H8O4S/c12-10-5-6-1-2-8(16-15)3-7(6)4-9(10)11(13)14/h1-5,12,15H,(H,13,14)
InChIKeyOABGWFYVJQKMGP-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.81
Rot. Bonds2

About 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid

3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid (PubChem CID 142855010) has the molecular formula C11H8O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid
PubChem CID142855010
Molecular FormulaC11H8O4S
Molecular Weight236.25 g/mol
Exact Mass236.01
IUPAC Name3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(SO)ccc2cc1O
InChIInChI=1S/C11H8O4S/c12-10-5-6-1-2-8(16-15)3-7(6)4-9(10)11(13)14/h1-5,12,15H,(H,13,14)
InChIKeyOABGWFYVJQKMGP-UHFFFAOYSA-N
XLogP2.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158168218
CID 59994174
CID 59994174
CID 69256301
CID 69256301
3-hydroxy-7-prop-2-enylnaphthalene-2-carboxylic acid
CID 23558379
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
CID 20559604
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656
CID 172784976
CID 172784976
3-hydroxy-7-pyrazol-1-ylnaphthalene-2-carboxylic acid
CID 121473603
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid
CID 123164548
7-[[(4-chlorophenyl)methylamino]methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 57489760
2-hydroxy-5-iodosulfanylbenzoic acid
CID 23342939

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid (CID 142855010) is 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid is O=C(O)c1cc2cc(SO)ccc2cc1O.
What is the InChIKey of 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid?
The InChIKey is OABGWFYVJQKMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S/c12-10-5-6-1-2-8(16-15)3-7(6)4-9(10)11(13)14/h1-5,12,15H,(H,13,14).
What are the key properties of 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid?
3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid has a molecular weight of 236.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 142855010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).