sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate

C10H19NaO6S2 — CID 140700101

IUPACsodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate
SMILESCS(=O)(=O)C1CCC(OCCCS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H20O6S2.Na/c1-17(11,12)10-5-3-9(4-6-10)16-7-2-8-18(13,14)15;/h9-10H,2-8H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyIMSQWBIPGUPQFH-UHFFFAOYSA-M
MW322.38 g/mol
LogP-2.70
Rot. Bonds6

About sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate

sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate (PubChem CID 140700101) has the molecular formula C10H19NaO6S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate
PubChem CID140700101
Molecular FormulaC10H19NaO6S2
Molecular Weight322.38 g/mol
Exact Mass322.05
IUPAC Namesodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate
SMILESCS(=O)(=O)C1CCC(OCCCS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H20O6S2.Na/c1-17(11,12)10-5-3-9(4-6-10)16-7-2-8-18(13,14)15;/h9-10H,2-8H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyIMSQWBIPGUPQFH-UHFFFAOYSA-M
XLogP-2.70
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-2.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate
CID 140658357
4-(3-methylsulfonylpropoxy)cyclohexan-1-amine
CID 63191393
3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid
CID 140700086
4-(3-ethylsulfonylpropoxy)cyclohexan-1-amine
CID 65098075
sodium 4-ethoxybutane-1-sulfonate
CID 58922096
disodium;decane-1,10-disulfonate
CID 87519177
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
CID 163776541
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
undecane-1,11-disulfonate
CID 23618255
6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride
CID 64738338
ethyl (4-methylsulfonylcyclohexyl) carbonate
CID 142152109
sodium dodecane-1-sulfonate
CID 23665726

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate?
The IUPAC name of sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate (CID 140700101) is sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate?
The canonical SMILES for sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate is CS(=O)(=O)C1CCC(OCCCS(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate?
The InChIKey is IMSQWBIPGUPQFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O6S2.Na/c1-17(11,12)10-5-3-9(4-6-10)16-7-2-8-18(13,14)15;/h9-10H,2-8H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate?
sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate has a molecular weight of 322.38 g/mol, XLogP of -2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate is sourced from PubChem (CID 140700101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).