1-prop-2-ynylsulfonylheptane

C10H18O2S — CID 82369018

IUPAC1-prop-2-ynylsulfonylheptane
SMILESC#CCS(=O)(=O)CCCCCCC
InChIInChI=1S/C10H18O2S/c1-3-5-6-7-8-10-13(11,12)9-4-2/h2H,3,5-10H2,1H3
InChIKeyOKSIKVIFKXNCOB-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.00
Rot. Bonds7

About 1-prop-2-ynylsulfonylheptane

1-prop-2-ynylsulfonylheptane (PubChem CID 82369018) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-prop-2-ynylsulfonylheptane.

Molecular Properties

Compound Name1-prop-2-ynylsulfonylheptane
PubChem CID82369018
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-prop-2-ynylsulfonylheptane
SMILESC#CCS(=O)(=O)CCCCCCC
InChIInChI=1S/C10H18O2S/c1-3-5-6-7-8-10-13(11,12)9-4-2/h2H,3,5-10H2,1H3
InChIKeyOKSIKVIFKXNCOB-UHFFFAOYSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
octylsulfonylmethanol
CID 71381698
1-(fluoromethylsulfonyl)octane
CID 177406773
1-(chloromethylsulfonyl)octane
CID 4612846
1,1,5-tris(prop-2-ynylsulfonyl)pentane
CID 141217392
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-prop-2-ynylsulfonylheptane?
The IUPAC name of 1-prop-2-ynylsulfonylheptane (CID 82369018) is 1-prop-2-ynylsulfonylheptane.
What is the SMILES notation for 1-prop-2-ynylsulfonylheptane?
The canonical SMILES for 1-prop-2-ynylsulfonylheptane is C#CCS(=O)(=O)CCCCCCC.
What is the InChIKey of 1-prop-2-ynylsulfonylheptane?
The InChIKey is OKSIKVIFKXNCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-5-6-7-8-10-13(11,12)9-4-2/h2H,3,5-10H2,1H3.
What are the key properties of 1-prop-2-ynylsulfonylheptane?
1-prop-2-ynylsulfonylheptane has a molecular weight of 202.32 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylsulfonylheptane is sourced from PubChem (CID 82369018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).