4-(2-cyanopropan-2-yl)benzenesulfonyl chloride

C10H10ClNO2S — CID 72942871

IUPAC4-(2-cyanopropan-2-yl)benzenesulfonyl chloride
SMILESCC(C)(C#N)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H10ClNO2S/c1-10(2,7-12)8-3-5-9(6-4-8)15(11,13)14/h3-6H,1-2H3
InChIKeyVYGSXSHFKAPNTB-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.42
Rot. Bonds2

About 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride

4-(2-cyanopropan-2-yl)benzenesulfonyl chloride (PubChem CID 72942871) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-cyanopropan-2-yl)benzenesulfonyl chloride
PubChem CID72942871
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Name4-(2-cyanopropan-2-yl)benzenesulfonyl chloride
SMILESCC(C)(C#N)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H10ClNO2S/c1-10(2,7-12)8-3-5-9(6-4-8)15(11,13)14/h3-6H,1-2H3
InChIKeyVYGSXSHFKAPNTB-UHFFFAOYSA-N
XLogP2.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride?
The IUPAC name of 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride (CID 72942871) is 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride?
The canonical SMILES for 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride is CC(C)(C#N)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride?
The InChIKey is VYGSXSHFKAPNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c1-10(2,7-12)8-3-5-9(6-4-8)15(11,13)14/h3-6H,1-2H3.
What are the key properties of 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride?
4-(2-cyanopropan-2-yl)benzenesulfonyl chloride has a molecular weight of 243.72 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride is sourced from PubChem (CID 72942871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).