2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid

C14H18O6S — CID 135330979

IUPAC2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid
SMILESCC(O)C1(S(=O)(=O)c2ccccc2)CC(C(=O)O)CCO1
InChIInChI=1S/C14H18O6S/c1-10(15)14(9-11(13(16)17)7-8-20-14)21(18,19)12-5-3-2-4-6-12/h2-6,10-11,15H,7-9H2,1H3,(H,16,17)
InChIKeyWBSQZCCSIGHSLO-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.05
Rot. Bonds4

About 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid

2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid (PubChem CID 135330979) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid
PubChem CID135330979
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid
SMILESCC(O)C1(S(=O)(=O)c2ccccc2)CC(C(=O)O)CCO1
InChIInChI=1S/C14H18O6S/c1-10(15)14(9-11(13(16)17)7-8-20-14)21(18,19)12-5-3-2-4-6-12/h2-6,10-11,15H,7-9H2,1H3,(H,16,17)
InChIKeyWBSQZCCSIGHSLO-UHFFFAOYSA-N
XLogP1.05
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid (CID 135330979) is 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid is CC(O)C1(S(=O)(=O)c2ccccc2)CC(C(=O)O)CCO1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid?
The InChIKey is WBSQZCCSIGHSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-10(15)14(9-11(13(16)17)7-8-20-14)21(18,19)12-5-3-2-4-6-12/h2-6,10-11,15H,7-9H2,1H3,(H,16,17).
What are the key properties of 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid?
2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 135330979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).