(4-ethynylphenyl)methanesulfonamide

C9H9NO2S — CID 118609326

IUPAC(4-ethynylphenyl)methanesulfonamide
SMILESC#Cc1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h1,3-6H,7H2,(H2,10,11,12)
InChIKeyAPDQYFRJNREGKO-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.46
Rot. Bonds2

About (4-ethynylphenyl)methanesulfonamide

(4-ethynylphenyl)methanesulfonamide (PubChem CID 118609326) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is (4-ethynylphenyl)methanesulfonamide.

Molecular Properties

Compound Name(4-ethynylphenyl)methanesulfonamide
PubChem CID118609326
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name(4-ethynylphenyl)methanesulfonamide
SMILESC#Cc1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h1,3-6H,7H2,(H2,10,11,12)
InChIKeyAPDQYFRJNREGKO-UHFFFAOYSA-N
XLogP0.46
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanesulfonamide
CID 78318
2-Phenylethynesulfonamide
CID 327653
4-Ethynylbenzenesulfonamide
CID 44457221
3-Ethynylbenzenesulfonamide
CID 46943413
Potassium Xylenesulfonate
CID 23689308
4-Methylphenyl-difluoromethanesulfonamide
CID 44405177
N-Benzylsulfonylhydroxylamin
CID 23645541
Benzeneethanesulfonamide
CID 204808
3-Phenylpropane-1-sulfonamide
CID 12574638
2-(4-Methylphenyl)ethene-1-sulfonyl fluoride
CID 121553281
N-methyl-1-phenylmethanesulfonamide
CID 290582
(1E)-2-Phenylethenesulfonamide
CID 5357731

Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)methanesulfonamide?
The IUPAC name of (4-ethynylphenyl)methanesulfonamide (CID 118609326) is (4-ethynylphenyl)methanesulfonamide.
What is the SMILES notation for (4-ethynylphenyl)methanesulfonamide?
The canonical SMILES for (4-ethynylphenyl)methanesulfonamide is C#Cc1ccc(CS(N)(=O)=O)cc1.
What is the InChIKey of (4-ethynylphenyl)methanesulfonamide?
The InChIKey is APDQYFRJNREGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h1,3-6H,7H2,(H2,10,11,12).
What are the key properties of (4-ethynylphenyl)methanesulfonamide?
(4-ethynylphenyl)methanesulfonamide has a molecular weight of 195.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)methanesulfonamide is sourced from PubChem (CID 118609326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).