sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate

C10H17NaO3S — CID 23696841

IUPACsodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate
SMILESCC(C)[C@@H]1CC=C(CS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H18O3S.Na/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);/q;+1/p-1/t10-;/m1./s1
InChIKeyPRBAQKOGDVWIMX-HNCPQSOCSA-M
MW240.30 g/mol
LogP-1.08
Rot. Bonds3

About sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate

sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate (PubChem CID 23696841) has the molecular formula C10H17NaO3S and a molecular weight of 240.30 g/mol. Its IUPAC name is sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate.

Molecular Properties

Compound Namesodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate
PubChem CID23696841
Molecular FormulaC10H17NaO3S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Namesodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate
SMILESCC(C)[C@@H]1CC=C(CS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H18O3S.Na/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);/q;+1/p-1/t10-;/m1./s1
InChIKeyPRBAQKOGDVWIMX-HNCPQSOCSA-M
XLogP-1.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate?
The IUPAC name of sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate (CID 23696841) is sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate.
What is the SMILES notation for sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate?
The canonical SMILES for sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate is CC(C)[C@@H]1CC=C(CS(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate?
The InChIKey is PRBAQKOGDVWIMX-HNCPQSOCSA-M. The full InChI is InChI=1S/C10H18O3S.Na/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);/q;+1/p-1/t10-;/m1./s1.
What are the key properties of sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate?
sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate has a molecular weight of 240.30 g/mol, XLogP of -1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonate is sourced from PubChem (CID 23696841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).