6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid

C10H18O6S2 — CID 89235406

IUPAC6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid
SMILESCC#CC(CCCCOS(C)(=O)=O)CS(=O)(=O)O
InChIInChI=1S/C10H18O6S2/c1-3-6-10(9-18(13,14)15)7-4-5-8-16-17(2,11)12/h10H,4-5,7-9H2,1-2H3,(H,13,14,15)
InChIKeyXKCKOMPGZLFJFU-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.66
Rot. Bonds8

About 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid

6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid (PubChem CID 89235406) has the molecular formula C10H18O6S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid.

Molecular Properties

Compound Name6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid
PubChem CID89235406
Molecular FormulaC10H18O6S2
Molecular Weight298.38 g/mol
Exact Mass298.05
IUPAC Name6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid
SMILESCC#CC(CCCCOS(C)(=O)=O)CS(=O)(=O)O
InChIInChI=1S/C10H18O6S2/c1-3-6-10(9-18(13,14)15)7-4-5-8-16-17(2,11)12/h10H,4-5,7-9H2,1-2H3,(H,13,14,15)
InChIKeyXKCKOMPGZLFJFU-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'}

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Related Compounds

2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid
CID 89235765
2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid
CID 89235468
6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid
CID 89235325
2-(2-oxopropyl)pent-3-yne-1-sulfonic acid
CID 89235493
6-methylheptyl methanesulfonate
CID 59379076
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
CID 177093555
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
CID 23617416
methane;pentyl methanesulfonate
CID 158804088
5-hydroxypentyl methanesulfonate
CID 19894604
octyl 2,6-bis(methylsulfonyloxy)hexanoate
CID 22111669

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid?
The IUPAC name of 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid (CID 89235406) is 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid.
What is the SMILES notation for 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid?
The canonical SMILES for 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid is CC#CC(CCCCOS(C)(=O)=O)CS(=O)(=O)O.
What is the InChIKey of 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid?
The InChIKey is XKCKOMPGZLFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S2/c1-3-6-10(9-18(13,14)15)7-4-5-8-16-17(2,11)12/h10H,4-5,7-9H2,1-2H3,(H,13,14,15).
What are the key properties of 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid?
6-methylsulfonyloxy-2-prop-1-ynylhexane-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 6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid is sourced from PubChem (CID 89235406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).