2-ethylsulfonylbenzoic acid

C9H10O4S — CID 4777982

IUPAC2-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyAHYZXIUNHHXCHO-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.18
Rot. Bonds3

About 2-ethylsulfonylbenzoic acid

2-ethylsulfonylbenzoic acid (PubChem CID 4777982) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-ethylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethylsulfonylbenzoic acid
PubChem CID4777982
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name2-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyAHYZXIUNHHXCHO-UHFFFAOYSA-N
XLogP1.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Salirasib
CID 5469318
2-Sulfamoylbenzoic acid
CID 69436
2-Methylsulfonyl-4-trifluoromethylbenzoic acid
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(o-Carboxyphenylthio)acetic acid
CID 8660
2-(Methylthio)benzoic acid
CID 19498
4-Sulfobenzoic acid
CID 69469
2-Sulfobenzoic acid
CID 12438
4-(Methylthio)benzoic acid
CID 83230
3-(Methylthio)benzoic Acid
CID 220329
Benzoic acid, 4-(phenylsulfonyl)-
CID 79322
Benzoic acid, 3-(chlorosulfonyl)-
CID 77641
2-(Hydroxysulfamoyl)benzoic acid
CID 23645548

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylbenzoic acid?
The IUPAC name of 2-ethylsulfonylbenzoic acid (CID 4777982) is 2-ethylsulfonylbenzoic acid.
What is the SMILES notation for 2-ethylsulfonylbenzoic acid?
The canonical SMILES for 2-ethylsulfonylbenzoic acid is CCS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-ethylsulfonylbenzoic acid?
The InChIKey is AHYZXIUNHHXCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of 2-ethylsulfonylbenzoic acid?
2-ethylsulfonylbenzoic acid has a molecular weight of 214.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylbenzoic acid is sourced from PubChem (CID 4777982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).