5-methylcycloheptene-1-sulfonic acid

C8H14O3S — CID 91176267

IUPAC5-methylcycloheptene-1-sulfonic acid
SMILESCC1CCC=C(S(=O)(=O)O)CC1
InChIInChI=1S/C8H14O3S/c1-7-3-2-4-8(6-5-7)12(9,10)11/h4,7H,2-3,5-6H2,1H3,(H,9,10,11)
InChIKeySPYZWOHOLTYRBX-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.97
Rot. Bonds1

About 5-methylcycloheptene-1-sulfonic acid

5-methylcycloheptene-1-sulfonic acid (PubChem CID 91176267) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 5-methylcycloheptene-1-sulfonic acid.

Molecular Properties

Compound Name5-methylcycloheptene-1-sulfonic acid
PubChem CID91176267
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name5-methylcycloheptene-1-sulfonic acid
SMILESCC1CCC=C(S(=O)(=O)O)CC1
InChIInChI=1S/C8H14O3S/c1-7-3-2-4-8(6-5-7)12(9,10)11/h4,7H,2-3,5-6H2,1H3,(H,9,10,11)
InChIKeySPYZWOHOLTYRBX-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.97
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 5-methylcycloheptene-1-sulfonic acid?
The IUPAC name of 5-methylcycloheptene-1-sulfonic acid (CID 91176267) is 5-methylcycloheptene-1-sulfonic acid.
What is the SMILES notation for 5-methylcycloheptene-1-sulfonic acid?
The canonical SMILES for 5-methylcycloheptene-1-sulfonic acid is CC1CCC=C(S(=O)(=O)O)CC1.
What is the InChIKey of 5-methylcycloheptene-1-sulfonic acid?
The InChIKey is SPYZWOHOLTYRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7-3-2-4-8(6-5-7)12(9,10)11/h4,7H,2-3,5-6H2,1H3,(H,9,10,11).
What are the key properties of 5-methylcycloheptene-1-sulfonic acid?
5-methylcycloheptene-1-sulfonic acid has a molecular weight of 190.26 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcycloheptene-1-sulfonic acid is sourced from PubChem (CID 91176267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).