2-tert-butylsulfonylbenzaldehyde

C11H14O3S — CID 769996

IUPAC2-tert-butylsulfonylbenzaldehyde
SMILESCC(C)(C)S(=O)(=O)c1ccccc1C=O
InChIInChI=1S/C11H14O3S/c1-11(2,3)15(13,14)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3
InChIKeyKNWMZVVKEWFVQQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.07
Rot. Bonds2

About 2-tert-butylsulfonylbenzaldehyde

2-tert-butylsulfonylbenzaldehyde (PubChem CID 769996) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-tert-butylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-tert-butylsulfonylbenzaldehyde
PubChem CID769996
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-tert-butylsulfonylbenzaldehyde
SMILESCC(C)(C)S(=O)(=O)c1ccccc1C=O
InChIInChI=1S/C11H14O3S/c1-11(2,3)15(13,14)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3
InChIKeyKNWMZVVKEWFVQQ-UHFFFAOYSA-N
XLogP2.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
4-(Methylthio)benzaldehyde
CID 76985
Sodium o-formylbenzenesulfonate
CID 3794540
3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
CID 345951
Benzaldehyde, p-phenylthio-
CID 71023
4-(Methylsulfonyl)benzaldehyde
CID 220376
Benzo(b)thiophene-3(2H)-one 1,1-dioxide
CID 70780
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
2-Formylbenzenesulfonic acid
CID 7049
4-Methylsulfonylacetophenone
CID 82529
2-(Phenylsulfonyl)benzaldehyde
CID 640916
3,4-dihydro-1-benzothiepin-5(2H)-one 1,1-dioxide
CID 774902

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonylbenzaldehyde?
The IUPAC name of 2-tert-butylsulfonylbenzaldehyde (CID 769996) is 2-tert-butylsulfonylbenzaldehyde.
What is the SMILES notation for 2-tert-butylsulfonylbenzaldehyde?
The canonical SMILES for 2-tert-butylsulfonylbenzaldehyde is CC(C)(C)S(=O)(=O)c1ccccc1C=O.
What is the InChIKey of 2-tert-butylsulfonylbenzaldehyde?
The InChIKey is KNWMZVVKEWFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-11(2,3)15(13,14)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3.
What are the key properties of 2-tert-butylsulfonylbenzaldehyde?
2-tert-butylsulfonylbenzaldehyde has a molecular weight of 226.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylbenzaldehyde is sourced from PubChem (CID 769996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).