3-ethylsulfonyloxycarbonylbenzoic acid

C10H10O6S — CID 174987299

IUPAC3-ethylsulfonyloxycarbonylbenzoic acid
SMILESCCS(=O)(=O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10O6S/c1-2-17(14,15)16-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
InChIKeyROWNDJRIOALURX-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.89
Rot. Bonds4

About 3-ethylsulfonyloxycarbonylbenzoic acid

3-ethylsulfonyloxycarbonylbenzoic acid (PubChem CID 174987299) has the molecular formula C10H10O6S and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-ethylsulfonyloxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-ethylsulfonyloxycarbonylbenzoic acid
PubChem CID174987299
Molecular FormulaC10H10O6S
Molecular Weight258.25 g/mol
Exact Mass258.02
IUPAC Name3-ethylsulfonyloxycarbonylbenzoic acid
SMILESCCS(=O)(=O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10O6S/c1-2-17(14,15)16-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
InChIKeyROWNDJRIOALURX-UHFFFAOYSA-N
XLogP0.89
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide
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benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
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propylsulfonyl 3-aminobenzoate
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3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
benzene-1,3-dicarboxylic acid;rhodium
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CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyloxycarbonylbenzoic acid?
The IUPAC name of 3-ethylsulfonyloxycarbonylbenzoic acid (CID 174987299) is 3-ethylsulfonyloxycarbonylbenzoic acid.
What is the SMILES notation for 3-ethylsulfonyloxycarbonylbenzoic acid?
The canonical SMILES for 3-ethylsulfonyloxycarbonylbenzoic acid is CCS(=O)(=O)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-ethylsulfonyloxycarbonylbenzoic acid?
The InChIKey is ROWNDJRIOALURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6S/c1-2-17(14,15)16-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3,(H,11,12).
What are the key properties of 3-ethylsulfonyloxycarbonylbenzoic acid?
3-ethylsulfonyloxycarbonylbenzoic acid has a molecular weight of 258.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyloxycarbonylbenzoic acid is sourced from PubChem (CID 174987299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).