2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C12H16O5S — CID 153300994

IUPAC2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-12(2,3)17-11(10(13)14)18(15,16)9-7-5-4-6-8-9/h4-8,11H,1-3H3,(H,13,14)
InChIKeyKCCGWAXLDSMHLB-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.69
Rot. Bonds4

About 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 153300994) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID153300994
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-12(2,3)17-11(10(13)14)18(15,16)9-7-5-4-6-8-9/h4-8,11H,1-3H3,(H,13,14)
InChIKeyKCCGWAXLDSMHLB-UHFFFAOYSA-N
XLogP1.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 153300994) is 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)OC(C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KCCGWAXLDSMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-12(2,3)17-11(10(13)14)18(15,16)9-7-5-4-6-8-9/h4-8,11H,1-3H3,(H,13,14).
What are the key properties of 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 272.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 153300994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).