sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate

C10H21NaO5S — CID 24797624

IUPACsodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
SMILESCC(CCCC(C)(C)O)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O5S.Na/c1-8(5-4-6-10(2,3)12)7-9(11)16(13,14)15;/h8-9,11-12H,4-7H2,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyNEHIGSAVKLIENG-UHFFFAOYSA-M
MW276.33 g/mol
LogP-2.18
Rot. Bonds7

About sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate

sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate (PubChem CID 24797624) has the molecular formula C10H21NaO5S and a molecular weight of 276.33 g/mol. Its IUPAC name is sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
PubChem CID24797624
Molecular FormulaC10H21NaO5S
Molecular Weight276.33 g/mol
Exact Mass276.10
IUPAC Namesodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
SMILESCC(CCCC(C)(C)O)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O5S.Na/c1-8(5-4-6-10(2,3)12)7-9(11)16(13,14)15;/h8-9,11-12H,4-7H2,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyNEHIGSAVKLIENG-UHFFFAOYSA-M
XLogP-2.18
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
The IUPAC name of sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate (CID 24797624) is sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate.
What is the SMILES notation for sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
The canonical SMILES for sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate is CC(CCCC(C)(C)O)CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
The InChIKey is NEHIGSAVKLIENG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O5S.Na/c1-8(5-4-6-10(2,3)12)7-9(11)16(13,14)15;/h8-9,11-12H,4-7H2,1-3H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate?
sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate has a molecular weight of 276.33 g/mol, XLogP of -2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate is sourced from PubChem (CID 24797624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).