CID 87079016

C4H10NaO5S — CID 87079016

IUPAC—
SMILESO=S(=O)(O)C(CO)CCO.[Na]
InChIInChI=1S/C4H10O5S.Na/c5-2-1-4(3-6)10(7,8)9;/h4-6H,1-3H2,(H,7,8,9);
InChIKeyNXMRLJRNEAGYNR-UHFFFAOYSA-N
MW193.18 g/mol
LogP-1.76
Rot. Bonds4

About CID 87079016

CID 87079016 (PubChem CID 87079016) has the molecular formula C4H10NaO5S and a molecular weight of 193.18 g/mol.

Molecular Properties

Compound NameCID 87079016
PubChem CID87079016
Molecular FormulaC4H10NaO5S
Molecular Weight193.18 g/mol
Exact Mass193.01
IUPAC Name—
SMILESO=S(=O)(O)C(CO)CCO.[Na]
InChIInChI=1S/C4H10O5S.Na/c5-2-1-4(3-6)10(7,8)9;/h4-6H,1-3H2,(H,7,8,9);
InChIKeyNXMRLJRNEAGYNR-UHFFFAOYSA-N
XLogP-1.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173180186
sodium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173001274
1,5-dihydroxy-4-methylpentane-2-sulfonic acid
CID 87342373
2-butylsulfonylbutane-1,4-diol
CID 91622503
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
CID 87559008
2-hydroxyethane-1,1-disulfonic acid
CID 18781737
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
pentane-1,3,5-trisulfonic acid
CID 89390936
(2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid
CID 166513902
nonane-5-sulfonic acid
CID 22325204
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680
1-hydroxy-4-oxopentadecane-2-sulfonic acid
CID 87472700

Frequently Asked Questions

What is the IUPAC name of CID 87079016?
The IUPAC name of CID 87079016 (CID 87079016) is not available.
What is the SMILES notation for CID 87079016?
The canonical SMILES for CID 87079016 is O=S(=O)(O)C(CO)CCO.[Na].
What is the InChIKey of CID 87079016?
The InChIKey is NXMRLJRNEAGYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S.Na/c5-2-1-4(3-6)10(7,8)9;/h4-6H,1-3H2,(H,7,8,9);.
What are the key properties of CID 87079016?
CID 87079016 has a molecular weight of 193.18 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87079016 is sourced from PubChem (CID 87079016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).