sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate

C10H8ClNaO3S — CID 165454870

IUPACsodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate
SMILESO=C1c2ccc(S(=O)[O-])cc2CCC1Cl.[Na+]
InChIInChI=1S/C10H9ClO3S.Na/c11-9-4-1-6-5-7(15(13)14)2-3-8(6)10(9)12;/h2-3,5,9H,1,4H2,(H,13,14);/q;+1/p-1
InChIKeyDGAVRQKSZOKFFD-UHFFFAOYSA-M
MW266.68 g/mol
LogP-1.34
Rot. Bonds1

About sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate

sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate (PubChem CID 165454870) has the molecular formula C10H8ClNaO3S and a molecular weight of 266.68 g/mol. Its IUPAC name is sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate.

Molecular Properties

Compound Namesodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate
PubChem CID165454870
Molecular FormulaC10H8ClNaO3S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Namesodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate
SMILESO=C1c2ccc(S(=O)[O-])cc2CCC1Cl.[Na+]
InChIInChI=1S/C10H9ClO3S.Na/c11-9-4-1-6-5-7(15(13)14)2-3-8(6)10(9)12;/h2-3,5,9H,1,4H2,(H,13,14);/q;+1/p-1
InChIKeyDGAVRQKSZOKFFD-UHFFFAOYSA-M
XLogP-1.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate
CID 123699882
2-chloro-5-fluoro-2,3-dihydroinden-1-one
CID 116531382
5-chloro-1,5,6,7-tetrahydroindol-4-one
CID 13437716
6-methyl-9,10-dioxoanthracene-2-sulfinate
CID 159222420
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
CID 89410212
CID 89410212
sodium 8-chloronaphthalene-2-sulfinate
CID 23706328
2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate
CID 22958586
6-hydroxy-2-phenyl-3,4-dihydro-2H-naphthalen-1-one
CID 158814676
6-hydroxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11623142
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
6-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 19861924

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate?
The IUPAC name of sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate (CID 165454870) is sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate.
What is the SMILES notation for sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate?
The canonical SMILES for sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate is O=C1c2ccc(S(=O)[O-])cc2CCC1Cl.[Na+].
What is the InChIKey of sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate?
The InChIKey is DGAVRQKSZOKFFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9ClO3S.Na/c11-9-4-1-6-5-7(15(13)14)2-3-8(6)10(9)12;/h2-3,5,9H,1,4H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate?
sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate has a molecular weight of 266.68 g/mol, XLogP of -1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-5-oxo-7,8-dihydro-6H-naphthalene-2-sulfinate is sourced from PubChem (CID 165454870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).