4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid

C10H18O3S — CID 20575055

IUPAC4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=CCC(C(C)C)(S(=O)(=O)O)CC1
InChIInChI=1S/C10H18O3S/c1-8(2)10(14(11,12)13)6-4-9(3)5-7-10/h4,8H,5-7H2,1-3H3,(H,11,12,13)
InChIKeyPJWYBNCLSQGSRC-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.40
Rot. Bonds2

About 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid

4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid (PubChem CID 20575055) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid
PubChem CID20575055
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=CCC(C(C)C)(S(=O)(=O)O)CC1
InChIInChI=1S/C10H18O3S/c1-8(2)10(14(11,12)13)6-4-9(3)5-7-10/h4,8H,5-7H2,1-3H3,(H,11,12,13)
InChIKeyPJWYBNCLSQGSRC-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.40
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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Related Compounds

4-Methylundeca-1,9-diene-6-sulfonic acid
CID 129887821
[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid
CID 18598617
1,3,5-Triisopropylbenzenesulfonyl chloride
CID 21401940
Sodium p-menth-1-ene-7-sulfonate
CID 23709790
3-Fluoro-2,4,6-tri(propan-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 58734799
(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88511182
1-(2-Methylcyclohex-3-en-1-yl)propane-2-sulfinic acid
CID 12481551
5-Methylcycloheptene-1-sulfonic acid
CID 91176267
(z)-8-Methylundec-2-ene-6-sulfonic acid
CID 101161286
{(1s,5r)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanesulfonic acid
CID 132278331
4-Methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid
CID 18517309
(4-Propan-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 20227020

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid?
The IUPAC name of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid (CID 20575055) is 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid is CC1=CCC(C(C)C)(S(=O)(=O)O)CC1.
What is the InChIKey of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid?
The InChIKey is PJWYBNCLSQGSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-8(2)10(14(11,12)13)6-4-9(3)5-7-10/h4,8H,5-7H2,1-3H3,(H,11,12,13).
What are the key properties of 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid?
4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid has a molecular weight of 218.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 20575055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).