methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate

C9H14O3S — CID 165021212

IUPACmethyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate
SMILESC=C1C=C(C)CC(S(=O)(=O)OC)C1
InChIInChI=1S/C9H14O3S/c1-7-4-8(2)6-9(5-7)13(10,11)12-3/h4,9H,1,5-6H2,2-3H3
InChIKeyDHBDLNMANGJJJG-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.63
Rot. Bonds2

About methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate

methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate (PubChem CID 165021212) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate
PubChem CID165021212
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate
SMILESC=C1C=C(C)CC(S(=O)(=O)OC)C1
InChIInChI=1S/C9H14O3S/c1-7-4-8(2)6-9(5-7)13(10,11)12-3/h4,9H,1,5-6H2,2-3H3
InChIKeyDHBDLNMANGJJJG-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-5-methylidenecyclohex-3-en-1-yl)sulfonylbenzene
CID 164999855
3-methyl-5-methylidenecyclohex-3-en-1-ol
CID 164956597
1,6-dimethyl-3-methylidenecycloheptene
CID 165016233
1,3-dichloro-5-(3-methoxy-5-methylcyclohexa-2,4-dien-1-yl)benzene
CID 175695812
1,3-dioxolan-2-one;methyl cycloheptanesulfonate
CID 175524178
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
1-methyl-3-methylidenecyclooctene
CID 123505794
(1Z)-1-methyl-3-methylidenecyclotridecene
CID 164947331
2,6-dimethoxy-1,4-dimethylcyclohexa-1,3-diene
CID 91438188
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
methyl 4-bromocyclohexa-2,4-diene-1-sulfonate
CID 146837560
2-ethenyl-1,4,6-trimethylcyclohexa-1,3-diene
CID 155717423

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate?
The IUPAC name of methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate (CID 165021212) is methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate.
What is the SMILES notation for methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate?
The canonical SMILES for methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate is C=C1C=C(C)CC(S(=O)(=O)OC)C1.
What is the InChIKey of methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate?
The InChIKey is DHBDLNMANGJJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-7-4-8(2)6-9(5-7)13(10,11)12-3/h4,9H,1,5-6H2,2-3H3.
What are the key properties of methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate?
methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate has a molecular weight of 202.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-methylidenecyclohex-3-ene-1-sulfonate is sourced from PubChem (CID 165021212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).