6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid

C14H11ClO4S — CID 174378946

IUPAC6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid
SMILESCOC(=O)c1c(-c2ccccc2)ccc(Cl)c1S(=O)O
InChIInChI=1S/C14H11ClO4S/c1-19-14(16)12-10(9-5-3-2-4-6-9)7-8-11(15)13(12)20(17)18/h2-8H,1H3,(H,17,18)
InChIKeyYZHACBXHCQDXLS-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.37
Rot. Bonds3

About 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid

6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid (PubChem CID 174378946) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid.

Molecular Properties

Compound Name6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid
PubChem CID174378946
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid
SMILESCOC(=O)c1c(-c2ccccc2)ccc(Cl)c1S(=O)O
InChIInChI=1S/C14H11ClO4S/c1-19-14(16)12-10(9-5-3-2-4-6-9)7-8-11(15)13(12)20(17)18/h2-8H,1H3,(H,17,18)
InChIKeyYZHACBXHCQDXLS-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.37
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 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 3-hydroxy-2-phenoxycarbonyloxy-6-phenylbenzoate
CID 70006981
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-benzoyl-4-phenylpyridine-3-carboxylate
CID 67695939
methyl 2-bromo-4-phenylpyridine-3-carboxylate
CID 54459552
dimethyl 4-phenylselenophene-2,3-dicarboxylate
CID 12865301
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
bromomethyl 6-chloro-2-methyl-3-phenylbenzoate
CID 123356730
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid?
The IUPAC name of 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid (CID 174378946) is 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid.
What is the SMILES notation for 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid?
The canonical SMILES for 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid is COC(=O)c1c(-c2ccccc2)ccc(Cl)c1S(=O)O.
What is the InChIKey of 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid?
The InChIKey is YZHACBXHCQDXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c1-19-14(16)12-10(9-5-3-2-4-6-9)7-8-11(15)13(12)20(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid?
6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid has a molecular weight of 310.76 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methoxycarbonyl-3-phenylbenzenesulfinic acid is sourced from PubChem (CID 174378946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).