(6-carboxynaphthalen-2-yl)methanesulfinate

C12H9O4S- — CID 174522992

IUPAC(6-carboxynaphthalen-2-yl)methanesulfinate
SMILESO=C(O)c1ccc2cc(CS(=O)[O-])ccc2c1
InChIInChI=1S/C12H10O4S/c13-12(14)11-4-3-9-5-8(7-17(15)16)1-2-10(9)6-11/h1-6H,7H2,(H,13,14)(H,15,16)/p-1
InChIKeyFANKMNMEQZJUFQ-UHFFFAOYSA-M
MW249.27 g/mol
LogP1.92
Rot. Bonds3

About (6-carboxynaphthalen-2-yl)methanesulfinate

(6-carboxynaphthalen-2-yl)methanesulfinate (PubChem CID 174522992) has the molecular formula C12H9O4S- and a molecular weight of 249.27 g/mol. Its IUPAC name is (6-carboxynaphthalen-2-yl)methanesulfinate.

Molecular Properties

Compound Name(6-carboxynaphthalen-2-yl)methanesulfinate
PubChem CID174522992
Molecular FormulaC12H9O4S-
Molecular Weight249.27 g/mol
Exact Mass249.02
IUPAC Name(6-carboxynaphthalen-2-yl)methanesulfinate
SMILESO=C(O)c1ccc2cc(CS(=O)[O-])ccc2c1
InChIInChI=1S/C12H10O4S/c13-12(14)11-4-3-9-5-8(7-17(15)16)1-2-10(9)6-11/h1-6H,7H2,(H,13,14)(H,15,16)/p-1
InChIKeyFANKMNMEQZJUFQ-UHFFFAOYSA-M
XLogP1.92
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
6-(acetyloxymethyl)naphthalene-2-carboxylic acid
CID 15589960
naphthalene-2-carboxylic acid
CID 175967775
zinc bis(6-carboxynaphthalen-2-olate)
CID 54685888
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
6-[4-(aminomethyl)phenyl]naphthalene-2-carboxylic acid
CID 86081762
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
hexacene-2-carboxylic acid
CID 87430666

Frequently Asked Questions

What is the IUPAC name of (6-carboxynaphthalen-2-yl)methanesulfinate?
The IUPAC name of (6-carboxynaphthalen-2-yl)methanesulfinate (CID 174522992) is (6-carboxynaphthalen-2-yl)methanesulfinate.
What is the SMILES notation for (6-carboxynaphthalen-2-yl)methanesulfinate?
The canonical SMILES for (6-carboxynaphthalen-2-yl)methanesulfinate is O=C(O)c1ccc2cc(CS(=O)[O-])ccc2c1.
What is the InChIKey of (6-carboxynaphthalen-2-yl)methanesulfinate?
The InChIKey is FANKMNMEQZJUFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O4S/c13-12(14)11-4-3-9-5-8(7-17(15)16)1-2-10(9)6-11/h1-6H,7H2,(H,13,14)(H,15,16)/p-1.
What are the key properties of (6-carboxynaphthalen-2-yl)methanesulfinate?
(6-carboxynaphthalen-2-yl)methanesulfinate has a molecular weight of 249.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxynaphthalen-2-yl)methanesulfinate is sourced from PubChem (CID 174522992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).