2-but-2-ynylcyclohexane-1-sulfonic acid

C10H16O3S — CID 87128555

IUPAC2-but-2-ynylcyclohexane-1-sulfonic acid
SMILESCC#CCC1CCCCC1S(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13/h9-10H,4-8H2,1H3,(H,11,12,13)
InChIKeyNZIUXKRJQARTSC-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.85
Rot. Bonds2

About 2-but-2-ynylcyclohexane-1-sulfonic acid

2-but-2-ynylcyclohexane-1-sulfonic acid (PubChem CID 87128555) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-but-2-ynylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2-but-2-ynylcyclohexane-1-sulfonic acid
PubChem CID87128555
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name2-but-2-ynylcyclohexane-1-sulfonic acid
SMILESCC#CCC1CCCCC1S(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13/h9-10H,4-8H2,1H3,(H,11,12,13)
InChIKeyNZIUXKRJQARTSC-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynylcyclohexane-1-sulfonic acid?
The IUPAC name of 2-but-2-ynylcyclohexane-1-sulfonic acid (CID 87128555) is 2-but-2-ynylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 2-but-2-ynylcyclohexane-1-sulfonic acid?
The canonical SMILES for 2-but-2-ynylcyclohexane-1-sulfonic acid is CC#CCC1CCCCC1S(=O)(=O)O.
What is the InChIKey of 2-but-2-ynylcyclohexane-1-sulfonic acid?
The InChIKey is NZIUXKRJQARTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13/h9-10H,4-8H2,1H3,(H,11,12,13).
What are the key properties of 2-but-2-ynylcyclohexane-1-sulfonic acid?
2-but-2-ynylcyclohexane-1-sulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 87128555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).