4-(1-cyanopropoxy)benzenesulfonyl chloride

C10H10ClNO3S — CID 82917382

IUPAC4-(1-cyanopropoxy)benzenesulfonyl chloride
SMILESCCC(C#N)Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H10ClNO3S/c1-2-8(7-12)15-9-3-5-10(6-4-9)16(11,13)14/h3-6,8H,2H2,1H3
InChIKeyKADXFNOSZBGADT-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.30
Rot. Bonds4

About 4-(1-cyanopropoxy)benzenesulfonyl chloride

4-(1-cyanopropoxy)benzenesulfonyl chloride (PubChem CID 82917382) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 4-(1-cyanopropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1-cyanopropoxy)benzenesulfonyl chloride
PubChem CID82917382
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name4-(1-cyanopropoxy)benzenesulfonyl chloride
SMILESCCC(C#N)Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H10ClNO3S/c1-2-8(7-12)15-9-3-5-10(6-4-9)16(11,13)14/h3-6,8H,2H2,1H3
InChIKeyKADXFNOSZBGADT-UHFFFAOYSA-N
XLogP2.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanopropoxy)benzenesulfonyl chloride?
The IUPAC name of 4-(1-cyanopropoxy)benzenesulfonyl chloride (CID 82917382) is 4-(1-cyanopropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-(1-cyanopropoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-(1-cyanopropoxy)benzenesulfonyl chloride is CCC(C#N)Oc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(1-cyanopropoxy)benzenesulfonyl chloride?
The InChIKey is KADXFNOSZBGADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-2-8(7-12)15-9-3-5-10(6-4-9)16(11,13)14/h3-6,8H,2H2,1H3.
What are the key properties of 4-(1-cyanopropoxy)benzenesulfonyl chloride?
4-(1-cyanopropoxy)benzenesulfonyl chloride has a molecular weight of 259.71 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanopropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82917382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).