2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid

C10H16O3S — CID 58174546

IUPAC2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid
SMILESC=C1CCCC(C)=C1CCS(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-8-4-3-5-9(2)10(8)6-7-14(11,12)13/h1,3-7H2,2H3,(H,11,12,13)
InChIKeyYSHDEWNXGBXUIL-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.32
Rot. Bonds3

About 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid

2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid (PubChem CID 58174546) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid
PubChem CID58174546
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid
SMILESC=C1CCCC(C)=C1CCS(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-8-4-3-5-9(2)10(8)6-7-14(11,12)13/h1,3-7H2,2H3,(H,11,12,13)
InChIKeyYSHDEWNXGBXUIL-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid (CID 58174546) is 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid is C=C1CCCC(C)=C1CCS(=O)(=O)O.
What is the InChIKey of 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid?
The InChIKey is YSHDEWNXGBXUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8-4-3-5-9(2)10(8)6-7-14(11,12)13/h1,3-7H2,2H3,(H,11,12,13).
What are the key properties of 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid?
2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid is sourced from PubChem (CID 58174546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).