(5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite

C13H14O3S — CID 146276425

IUPAC(5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite
SMILESCC(C)c1cccc2c(OS(=O)O)cccc12
InChIInChI=1S/C13H14O3S/c1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)16-17(14)15/h3-9H,1-2H3,(H,14,15)
InChIKeyBDZSECHFURIWIX-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.48
Rot. Bonds3

About (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite

(5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite (PubChem CID 146276425) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite.

Molecular Properties

Compound Name(5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite
PubChem CID146276425
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite
SMILESCC(C)c1cccc2c(OS(=O)O)cccc12
InChIInChI=1S/C13H14O3S/c1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)16-17(14)15/h3-9H,1-2H3,(H,14,15)
InChIKeyBDZSECHFURIWIX-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite?
The IUPAC name of (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite (CID 146276425) is (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite.
What is the SMILES notation for (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite?
The canonical SMILES for (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite is CC(C)c1cccc2c(OS(=O)O)cccc12.
What is the InChIKey of (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite?
The InChIKey is BDZSECHFURIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-9(2)10-5-3-7-12-11(10)6-4-8-13(12)16-17(14)15/h3-9H,1-2H3,(H,14,15).
What are the key properties of (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite?
(5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite has a molecular weight of 250.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-ylnaphthalen-1-yl) hydrogen sulfite is sourced from PubChem (CID 146276425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).