sodium 5-acetyl-2-chlorobenzenesulfinate

C8H6ClNaO3S — CID 165449361

IUPACsodium 5-acetyl-2-chlorobenzenesulfinate
SMILESCC(=O)c1ccc(Cl)c(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H7ClO3S.Na/c1-5(10)6-2-3-7(9)8(4-6)13(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1
InChIKeyXTOQMXHQABJZIV-UHFFFAOYSA-M
MW240.64 g/mol
LogP-1.22
Rot. Bonds2

About sodium 5-acetyl-2-chlorobenzenesulfinate

sodium 5-acetyl-2-chlorobenzenesulfinate (PubChem CID 165449361) has the molecular formula C8H6ClNaO3S and a molecular weight of 240.64 g/mol. Its IUPAC name is sodium 5-acetyl-2-chlorobenzenesulfinate.

Molecular Properties

Compound Namesodium 5-acetyl-2-chlorobenzenesulfinate
PubChem CID165449361
Molecular FormulaC8H6ClNaO3S
Molecular Weight240.64 g/mol
Exact Mass239.96
IUPAC Namesodium 5-acetyl-2-chlorobenzenesulfinate
SMILESCC(=O)c1ccc(Cl)c(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H7ClO3S.Na/c1-5(10)6-2-3-7(9)8(4-6)13(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1
InChIKeyXTOQMXHQABJZIV-UHFFFAOYSA-M
XLogP-1.22
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-hydroxyethyl(methyl)carbamoyl]benzenesulfinate
CID 118965966
2,5-dichlorobenzenesulfinate
CID 5236909
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
5-bromo-2-chlorobenzenesulfinate
CID 174612612
2-chloro-5-(4,4-difluoropiperidine-1-carbonyl)benzenesulfinate;N-methylhydroxylamine
CID 158838647
2-chloro-5-formylbenzenesulfinate
CID 130254460
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
2-chloro-5-nitrobenzenesulfinate
CID 5228765
1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 59637041
(5-acetyl-2-chlorophenoxy)boronic acid
CID 142734077
2-(4-acetyl-2-chlorophenyl)acetic acid
CID 23106770

Frequently Asked Questions

What is the IUPAC name of sodium 5-acetyl-2-chlorobenzenesulfinate?
The IUPAC name of sodium 5-acetyl-2-chlorobenzenesulfinate (CID 165449361) is sodium 5-acetyl-2-chlorobenzenesulfinate.
What is the SMILES notation for sodium 5-acetyl-2-chlorobenzenesulfinate?
The canonical SMILES for sodium 5-acetyl-2-chlorobenzenesulfinate is CC(=O)c1ccc(Cl)c(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-acetyl-2-chlorobenzenesulfinate?
The InChIKey is XTOQMXHQABJZIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClO3S.Na/c1-5(10)6-2-3-7(9)8(4-6)13(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 5-acetyl-2-chlorobenzenesulfinate?
sodium 5-acetyl-2-chlorobenzenesulfinate has a molecular weight of 240.64 g/mol, XLogP of -1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-acetyl-2-chlorobenzenesulfinate is sourced from PubChem (CID 165449361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).