CID 86745857

C7H13NNaO4S — CID 86745857

IUPAC—
SMILESC=CC(=O)NOS(=O)(=O)CC(C)C.[Na]
InChIInChI=1S/C7H13NO4S.Na/c1-4-7(9)8-12-13(10,11)5-6(2)3;/h4,6H,1,5H2,2-3H3,(H,8,9);
InChIKeyUYHLLFRNFXMTIM-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.17
Rot. Bonds5

About CID 86745857

CID 86745857 (PubChem CID 86745857) has the molecular formula C7H13NNaO4S and a molecular weight of 230.24 g/mol.

Molecular Properties

Compound NameCID 86745857
PubChem CID86745857
Molecular FormulaC7H13NNaO4S
Molecular Weight230.24 g/mol
Exact Mass230.05
IUPAC Name—
SMILESC=CC(=O)NOS(=O)(=O)CC(C)C.[Na]
InChIInChI=1S/C7H13NO4S.Na/c1-4-7(9)8-12-13(10,11)5-6(2)3;/h4,6H,1,5H2,2-3H3,(H,8,9);
InChIKeyUYHLLFRNFXMTIM-UHFFFAOYSA-N
XLogP-0.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(prop-2-enoylamino) 3-methylbutane-1-sulfonate
CID 174766203
(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate
CID 141101701
2-methylpropane-1-sulfonyl chloride;prop-2-enamide
CID 88653210
sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate
CID 173063051
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204
azane;2-methylpropyl N-prop-2-enoylsulfamate
CID 174864475
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
CID 157185498
2-methylpropyl N-[4-(prop-2-enoylsulfamoyl)phenyl]carbamate
CID 139716097
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
2-hydroxypropane-1-sulfonic acid;N-methylprop-2-enamide
CID 175329174
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274

Frequently Asked Questions

What is the IUPAC name of CID 86745857?
The IUPAC name of CID 86745857 (CID 86745857) is not available.
What is the SMILES notation for CID 86745857?
The canonical SMILES for CID 86745857 is C=CC(=O)NOS(=O)(=O)CC(C)C.[Na].
What is the InChIKey of CID 86745857?
The InChIKey is UYHLLFRNFXMTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na/c1-4-7(9)8-12-13(10,11)5-6(2)3;/h4,6H,1,5H2,2-3H3,(H,8,9);.
What are the key properties of CID 86745857?
CID 86745857 has a molecular weight of 230.24 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86745857 is sourced from PubChem (CID 86745857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).