[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid

C10H18O3S — CID 18598617

IUPAC[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid
SMILESCC(C)[C@@H]1CC=C(CS(=O)(=O)O)CC1
InChIInChI=1S/C10H18O3S/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13/h3,8,10H,4-7H2,1-2H3,(H,11,12,13)/t10-/m1/s1
InChIKeyVJNDLUUCKFKUPA-SNVBAGLBSA-N
MW218.32 g/mol
LogP2.26
Rot. Bonds3

About [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid

[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid (PubChem CID 18598617) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid
PubChem CID18598617
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid
SMILESCC(C)[C@@H]1CC=C(CS(=O)(=O)O)CC1
InChIInChI=1S/C10H18O3S/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13/h3,8,10H,4-7H2,1-2H3,(H,11,12,13)/t10-/m1/s1
InChIKeyVJNDLUUCKFKUPA-SNVBAGLBSA-N
XLogP2.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.26
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 [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid?
The IUPAC name of [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid (CID 18598617) is [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid.
What is the SMILES notation for [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid?
The canonical SMILES for [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid is CC(C)[C@@H]1CC=C(CS(=O)(=O)O)CC1.
What is the InChIKey of [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid?
The InChIKey is VJNDLUUCKFKUPA-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H18O3S/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13/h3,8,10H,4-7H2,1-2H3,(H,11,12,13)/t10-/m1/s1.
What are the key properties of [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid?
[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid has a molecular weight of 218.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid is sourced from PubChem (CID 18598617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).