(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid

C10H16O3S — CID 118596934

IUPAC(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
SMILESC=C(C)C1CC=C(CS(=O)(=O)O)CC1
InChIInChI=1S/C10H16O3S/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13/h3,10H,1,4-7H2,2H3,(H,11,12,13)
InChIKeySHGFAFMPHYLZFI-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.18
Rot. Bonds3

About (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid

(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid (PubChem CID 118596934) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid.

Molecular Properties

Compound Name(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
PubChem CID118596934
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
SMILESC=C(C)C1CC=C(CS(=O)(=O)O)CC1
InChIInChI=1S/C10H16O3S/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13/h3,10H,1,4-7H2,2H3,(H,11,12,13)
InChIKeySHGFAFMPHYLZFI-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid?
The IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid (CID 118596934) is (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid.
What is the SMILES notation for (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid?
The canonical SMILES for (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid is C=C(C)C1CC=C(CS(=O)(=O)O)CC1.
What is the InChIKey of (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid?
The InChIKey is SHGFAFMPHYLZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13/h3,10H,1,4-7H2,2H3,(H,11,12,13).
What are the key properties of (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid?
(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid is sourced from PubChem (CID 118596934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).