1,1,5-tris(prop-2-ynylsulfonyl)pentane

C14H18O6S3 — CID 141217392

IUPAC1,1,5-tris(prop-2-ynylsulfonyl)pentane
SMILESC#CCS(=O)(=O)CCCCC(S(=O)(=O)CC#C)S(=O)(=O)CC#C
InChIInChI=1S/C14H18O6S3/c1-4-10-21(15,16)13-8-7-9-14(22(17,18)11-5-2)23(19,20)12-6-3/h1-3,14H,7-13H2
InChIKeyYKNPBJJYQANSQG-UHFFFAOYSA-N
MW378.49 g/mol
LogP-0.37
Rot. Bonds10

About 1,1,5-tris(prop-2-ynylsulfonyl)pentane

1,1,5-tris(prop-2-ynylsulfonyl)pentane (PubChem CID 141217392) has the molecular formula C14H18O6S3 and a molecular weight of 378.49 g/mol. Its IUPAC name is 1,1,5-tris(prop-2-ynylsulfonyl)pentane.

Molecular Properties

Compound Name1,1,5-tris(prop-2-ynylsulfonyl)pentane
PubChem CID141217392
Molecular FormulaC14H18O6S3
Molecular Weight378.49 g/mol
Exact Mass378.03
IUPAC Name1,1,5-tris(prop-2-ynylsulfonyl)pentane
SMILESC#CCS(=O)(=O)CCCCC(S(=O)(=O)CC#C)S(=O)(=O)CC#C
InChIInChI=1S/C14H18O6S3/c1-4-10-21(15,16)13-8-7-9-14(22(17,18)11-5-2)23(19,20)12-6-3/h1-3,14H,7-13H2
InChIKeyYKNPBJJYQANSQG-UHFFFAOYSA-N
XLogP-0.37
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(prop-2-ynylsulfonyl)hexane
CID 25116402
1-prop-2-ynylsulfonylheptane
CID 82369018
1-prop-2-ynylsulfonylpropane
CID 82369012
1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene
CID 82369094
3-(methoxymethylsulfonyl)prop-1-yne
CID 82369022
3-prop-2-ynylsulfonylprop-1-ene
CID 82369011
2-(3,3-difluoropropylsulfonyl)acetonitrile
CID 84658889
7-propylsulfonylheptan-3-ol
CID 106732439
1,1,8,8-tetrakis(methylsulfonyl)octane
CID 13298793
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018

Frequently Asked Questions

What is the IUPAC name of 1,1,5-tris(prop-2-ynylsulfonyl)pentane?
The IUPAC name of 1,1,5-tris(prop-2-ynylsulfonyl)pentane (CID 141217392) is 1,1,5-tris(prop-2-ynylsulfonyl)pentane.
What is the SMILES notation for 1,1,5-tris(prop-2-ynylsulfonyl)pentane?
The canonical SMILES for 1,1,5-tris(prop-2-ynylsulfonyl)pentane is C#CCS(=O)(=O)CCCCC(S(=O)(=O)CC#C)S(=O)(=O)CC#C.
What is the InChIKey of 1,1,5-tris(prop-2-ynylsulfonyl)pentane?
The InChIKey is YKNPBJJYQANSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S3/c1-4-10-21(15,16)13-8-7-9-14(22(17,18)11-5-2)23(19,20)12-6-3/h1-3,14H,7-13H2.
What are the key properties of 1,1,5-tris(prop-2-ynylsulfonyl)pentane?
1,1,5-tris(prop-2-ynylsulfonyl)pentane has a molecular weight of 378.49 g/mol, XLogP of -0.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-tris(prop-2-ynylsulfonyl)pentane is sourced from PubChem (CID 141217392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).