but-2-ynyl benzenesulfonate

C20H20O6S2 — CID 158855722

IUPACbut-2-ynyl benzenesulfonate
SMILESCC#CCOS(=O)(=O)c1ccccc1.CC#CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/2C10H10O3S/c2*1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h2*4-8H,9H2,1H3
InChIKeyJAAHIXJJXKOPFN-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.83
Rot. Bonds6

About but-2-ynyl benzenesulfonate

but-2-ynyl benzenesulfonate (PubChem CID 158855722) has the molecular formula C20H20O6S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is but-2-ynyl benzenesulfonate.

Molecular Properties

Compound Namebut-2-ynyl benzenesulfonate
PubChem CID158855722
Molecular FormulaC20H20O6S2
Molecular Weight420.51 g/mol
Exact Mass420.07
IUPAC Namebut-2-ynyl benzenesulfonate
SMILESCC#CCOS(=O)(=O)c1ccccc1.CC#CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/2C10H10O3S/c2*1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h2*4-8H,9H2,1H3
InChIKeyJAAHIXJJXKOPFN-UHFFFAOYSA-N
XLogP2.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-ynyl benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-ynyl benzenesulfonate
CID 18915655
trimethylsilylmethyl benzenesulfonate
CID 23238373
6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate
CID 20532128
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 16724428
4-methoxybut-2-ynyl 4-methylbenzenesulfonate
CID 10610958
2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
CID 157196428
CID 157196428
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl benzenesulfonate?
The IUPAC name of but-2-ynyl benzenesulfonate (CID 158855722) is but-2-ynyl benzenesulfonate.
What is the SMILES notation for but-2-ynyl benzenesulfonate?
The canonical SMILES for but-2-ynyl benzenesulfonate is CC#CCOS(=O)(=O)c1ccccc1.CC#CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of but-2-ynyl benzenesulfonate?
The InChIKey is JAAHIXJJXKOPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10O3S/c2*1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h2*4-8H,9H2,1H3.
What are the key properties of but-2-ynyl benzenesulfonate?
but-2-ynyl benzenesulfonate has a molecular weight of 420.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl benzenesulfonate is sourced from PubChem (CID 158855722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).