sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate

C6H11NaO4S — CID 103574475

IUPACsodium 1-hydroxy-2-methylcyclopentane-1-sulfonate
SMILESCC1CCCC1(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-5-3-2-4-6(5,7)11(8,9)10;/h5,7H,2-4H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyPFSFAFXKKCQHLA-UHFFFAOYSA-M
MW202.21 g/mol
LogP-2.96
Rot. Bonds1

About sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate

sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate (PubChem CID 103574475) has the molecular formula C6H11NaO4S and a molecular weight of 202.21 g/mol. Its IUPAC name is sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2-methylcyclopentane-1-sulfonate
PubChem CID103574475
Molecular FormulaC6H11NaO4S
Molecular Weight202.21 g/mol
Exact Mass202.03
IUPAC Namesodium 1-hydroxy-2-methylcyclopentane-1-sulfonate
SMILESCC1CCCC1(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-5-3-2-4-6(5,7)11(8,9)10;/h5,7H,2-4H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyPFSFAFXKKCQHLA-UHFFFAOYSA-M
XLogP-2.96
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
2-ethyl-1-hydroxycyclopentane-1-sulfonic acid
CID 103574067
(4S,4aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 3032717
1-[(1S,2R)-1-hydroxy-2-methylcyclopentyl]ethanone
CID 171582069
sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate
CID 103574224
1,2,2,3-tetramethylcyclohexan-1-ol;titanium
CID 151433332
sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate
CID 164651326
(4S)-4-methylspiro[4.4]nonane
CID 148967518
disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
CID 69021763
2-methyl-1-(1-methylcyclononyl)cyclotetradecan-1-ol
CID 130369263
1-hydroxy-2,7-dimethylcycloheptane-1-carboxylic acid
CID 83906995
1-amino-2,6-dimethylcyclohexan-1-ol
CID 176657357

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate (CID 103574475) is sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate is CC1CCCC1(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate?
The InChIKey is PFSFAFXKKCQHLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S.Na/c1-5-3-2-4-6(5,7)11(8,9)10;/h5,7H,2-4H2,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate?
sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate has a molecular weight of 202.21 g/mol, XLogP of -2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate is sourced from PubChem (CID 103574475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).