(2-hydroxynaphthalen-1-yl) hydrogen sulfite

C10H8O4S — CID 57100995

IUPAC(2-hydroxynaphthalen-1-yl) hydrogen sulfite
SMILESO=S(O)Oc1c(O)ccc2ccccc12
InChIInChI=1S/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)14-15(12)13/h1-6,11H,(H,12,13)
InChIKeyGMRQIUKWHSRAEI-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.06
Rot. Bonds2

About (2-hydroxynaphthalen-1-yl) hydrogen sulfite

(2-hydroxynaphthalen-1-yl) hydrogen sulfite (PubChem CID 57100995) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is (2-hydroxynaphthalen-1-yl) hydrogen sulfite.

Molecular Properties

Compound Name(2-hydroxynaphthalen-1-yl) hydrogen sulfite
PubChem CID57100995
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name(2-hydroxynaphthalen-1-yl) hydrogen sulfite
SMILESO=S(O)Oc1c(O)ccc2ccccc12
InChIInChI=1S/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)14-15(12)13/h1-6,11H,(H,12,13)
InChIKeyGMRQIUKWHSRAEI-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxynaphthalen-1-yl) hydrogen sulfite?
The IUPAC name of (2-hydroxynaphthalen-1-yl) hydrogen sulfite (CID 57100995) is (2-hydroxynaphthalen-1-yl) hydrogen sulfite.
What is the SMILES notation for (2-hydroxynaphthalen-1-yl) hydrogen sulfite?
The canonical SMILES for (2-hydroxynaphthalen-1-yl) hydrogen sulfite is O=S(O)Oc1c(O)ccc2ccccc12.
What is the InChIKey of (2-hydroxynaphthalen-1-yl) hydrogen sulfite?
The InChIKey is GMRQIUKWHSRAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)14-15(12)13/h1-6,11H,(H,12,13).
What are the key properties of (2-hydroxynaphthalen-1-yl) hydrogen sulfite?
(2-hydroxynaphthalen-1-yl) hydrogen sulfite has a molecular weight of 224.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxynaphthalen-1-yl) hydrogen sulfite is sourced from PubChem (CID 57100995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).