1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid

C17H20O5S — CID 71349270

IUPAC1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid
SMILESCC(C)(O)CS(=O)(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H14O3S.C7H6O2/c1-10(2,11)8-14(12,13)9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6/h3-7,11H,8H2,1-2H3;1-5H,(H,8,9)
InChIKeyZGYASLYKVOPXNX-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.62
Rot. Bonds4

About 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid

1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid (PubChem CID 71349270) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid
PubChem CID71349270
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid
SMILESCC(C)(O)CS(=O)(=O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H14O3S.C7H6O2/c1-10(2,11)8-14(12,13)9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6/h3-7,11H,8H2,1-2H3;1-5H,(H,8,9)
InChIKeyZGYASLYKVOPXNX-UHFFFAOYSA-N
XLogP2.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid?
The IUPAC name of 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid (CID 71349270) is 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid?
The canonical SMILES for 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid is CC(C)(O)CS(=O)(=O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid?
The InChIKey is ZGYASLYKVOPXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S.C7H6O2/c1-10(2,11)8-14(12,13)9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6/h3-7,11H,8H2,1-2H3;1-5H,(H,8,9).
What are the key properties of 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid?
1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid is sourced from PubChem (CID 71349270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).