3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid

C10H9ClO6S — CID 87513619

IUPAC3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H9ClO6S/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)18(11,15)16/h3-5H,2H2,1H3,(H,12,13)
InChIKeyRJNDNBBYSJBCFE-UHFFFAOYSA-N
MW292.70 g/mol
LogP1.49
Rot. Bonds4

About 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid

3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid (PubChem CID 87513619) has the molecular formula C10H9ClO6S and a molecular weight of 292.70 g/mol. Its IUPAC name is 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
PubChem CID87513619
Molecular FormulaC10H9ClO6S
Molecular Weight292.70 g/mol
Exact Mass291.98
IUPAC Name3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H9ClO6S/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)18(11,15)16/h3-5H,2H2,1H3,(H,12,13)
InChIKeyRJNDNBBYSJBCFE-UHFFFAOYSA-N
XLogP1.49
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3-carbamoyl-5-chlorosulfonylbenzoic acid
CID 43363041
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
ethyl benzoate;sulfuryl dichloride
CID 159512060
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid (CID 87513619) is 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid?
The InChIKey is RJNDNBBYSJBCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO6S/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)18(11,15)16/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid?
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid has a molecular weight of 292.70 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 87513619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).