3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid

C10H12O5S — CID 43140819

IUPAC3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CCO
InChIInChI=1S/C10H12O5S/c1-7-2-3-8(10(12)13)6-9(7)16(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyNUPBEKSKCRCPDC-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.46
Rot. Bonds4

About 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid

3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid (PubChem CID 43140819) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid
PubChem CID43140819
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CCO
InChIInChI=1S/C10H12O5S/c1-7-2-3-8(10(12)13)6-9(7)16(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyNUPBEKSKCRCPDC-UHFFFAOYSA-N
XLogP0.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid (CID 43140819) is 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)CCO.
What is the InChIKey of 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid?
The InChIKey is NUPBEKSKCRCPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-7-2-3-8(10(12)13)6-9(7)16(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid?
3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 43140819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).