sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate

C12H23NaO6S — CID 173340615

IUPACsodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate
SMILESCC(C)C1(C)CCCC(OC(=O)OS(=O)(=O)CO)C1.[H-].[Na+]
InChIInChI=1S/C12H22O6S.Na.H/c1-9(2)12(3)6-4-5-10(7-12)17-11(14)18-19(15,16)8-13;;/h9-10,13H,4-8H2,1-3H3;;/q;+1;-1
InChIKeyLGYRMDVXQIMFLC-UHFFFAOYSA-N
MW318.37 g/mol
LogP-0.86
Rot. Bonds4

About sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate

sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate (PubChem CID 173340615) has the molecular formula C12H23NaO6S and a molecular weight of 318.37 g/mol. Its IUPAC name is sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate
PubChem CID173340615
Molecular FormulaC12H23NaO6S
Molecular Weight318.37 g/mol
Exact Mass318.11
IUPAC Namesodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate
SMILESCC(C)C1(C)CCCC(OC(=O)OS(=O)(=O)CO)C1.[H-].[Na+]
InChIInChI=1S/C12H22O6S.Na.H/c1-9(2)12(3)6-4-5-10(7-12)17-11(14)18-19(15,16)8-13;;/h9-10,13H,4-8H2,1-3H3;;/q;+1;-1
InChIKeyLGYRMDVXQIMFLC-UHFFFAOYSA-N
XLogP-0.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
(3-methyl-3-propan-2-ylcyclohexyl) carbonochloridate
CID 20570511
1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate
CID 91504117
8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid
CID 90777342
(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate
CID 54028398
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde
CID 57151132
[2-hydroxy-3-(3-methyl-3-propan-2-ylcyclohexyl)oxypropyl] acetate
CID 91482253
[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 54100350
(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide
CID 69120313
trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 124680789
[(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate
CID 70992379
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate
CID 68898440

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate?
The IUPAC name of sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate (CID 173340615) is sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate.
What is the SMILES notation for sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate?
The canonical SMILES for sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate is CC(C)C1(C)CCCC(OC(=O)OS(=O)(=O)CO)C1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate?
The InChIKey is LGYRMDVXQIMFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S.Na.H/c1-9(2)12(3)6-4-5-10(7-12)17-11(14)18-19(15,16)8-13;;/h9-10,13H,4-8H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate?
sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate has a molecular weight of 318.37 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate is sourced from PubChem (CID 173340615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).