5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid

C8H6ClFO4S — CID 165455512

IUPAC5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid
SMILESCOC(=O)c1cc(Cl)cc(S(=O)O)c1F
InChIInChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-4(9)3-6(7(5)10)15(12)13/h2-3H,1H3,(H,12,13)
InChIKeyNFOGPTKOSOBQBC-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.85
Rot. Bonds2

About 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid

5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid (PubChem CID 165455512) has the molecular formula C8H6ClFO4S and a molecular weight of 252.65 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid
PubChem CID165455512
Molecular FormulaC8H6ClFO4S
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Name5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid
SMILESCOC(=O)c1cc(Cl)cc(S(=O)O)c1F
InChIInChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-4(9)3-6(7(5)10)15(12)13/h2-3H,1H3,(H,12,13)
InChIKeyNFOGPTKOSOBQBC-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 51.85
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

methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164892417
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 5-chloro-2-chlorosulfinyl-3-methoxybenzoate
CID 167519221
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 3-bromo-5-chloro-2-hydroxybenzoate
CID 53419622
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid
CID 165449291
methyl 5-chloro-2-methyl-3-nitrosobenzoate
CID 123722314

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid?
The IUPAC name of 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid (CID 165455512) is 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid is COC(=O)c1cc(Cl)cc(S(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid?
The InChIKey is NFOGPTKOSOBQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-4(9)3-6(7(5)10)15(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid?
5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid has a molecular weight of 252.65 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid is sourced from PubChem (CID 165455512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).