2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid

C10H18O6S2 — CID 89235468

IUPAC2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid
SMILESCC#CC(CCCOS(=O)(=O)CC)CS(=O)(=O)O
InChIInChI=1S/C10H18O6S2/c1-3-6-10(9-17(11,12)13)7-5-8-16-18(14,15)4-2/h10H,4-5,7-9H2,1-2H3,(H,11,12,13)
InChIKeyFTBSHFAUUOLTTQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.66
Rot. Bonds8

About 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid

2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid (PubChem CID 89235468) has the molecular formula C10H18O6S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid
PubChem CID89235468
Molecular FormulaC10H18O6S2
Molecular Weight298.38 g/mol
Exact Mass298.05
IUPAC Name2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid
SMILESCC#CC(CCCOS(=O)(=O)CC)CS(=O)(=O)O
InChIInChI=1S/C10H18O6S2/c1-3-6-10(9-17(11,12)13)7-5-8-16-18(14,15)4-2/h10H,4-5,7-9H2,1-2H3,(H,11,12,13)
InChIKeyFTBSHFAUUOLTTQ-UHFFFAOYSA-N
XLogP0.66
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid 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

6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid
CID 89235406
2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid
CID 89235765
6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid
CID 89235325
2-(2-oxopropyl)pent-3-yne-1-sulfonic acid
CID 89235493
3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
pentyl ethanesulfonate
CID 19609002
3-methylbutyl ethanesulfonate
CID 139845432
butoxysulfonylmethanesulfonic acid
CID 151818041
3-(3-methylbutoxy)propyl ethanesulfonate
CID 139845315
2-formylpent-3-yne-1-sulfonic acid
CID 89235671
4-aminododecyl hydrogen sulfate
CID 160778086

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid?
The IUPAC name of 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid (CID 89235468) is 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid.
What is the SMILES notation for 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid?
The canonical SMILES for 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid is CC#CC(CCCOS(=O)(=O)CC)CS(=O)(=O)O.
What is the InChIKey of 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid?
The InChIKey is FTBSHFAUUOLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S2/c1-3-6-10(9-17(11,12)13)7-5-8-16-18(14,15)4-2/h10H,4-5,7-9H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid?
2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid has a molecular weight of 298.38 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid is sourced from PubChem (CID 89235468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).