CID 173229344

C15H26NaO7S — CID 173229344

IUPAC—
SMILESCCCCC(CC)COC(=O)C=CC(=O)OCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C15H26O7S.Na/c1-3-5-7-13(4-2)12-22-15(17)9-8-14(16)21-10-6-11-23(18,19)20;/h8-9,13H,3-7,10-12H2,1-2H3,(H,18,19,20);
InChIKeySKVALHOZMPDOAP-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.74
Rot. Bonds12

About CID 173229344

CID 173229344 (PubChem CID 173229344) has the molecular formula C15H26NaO7S and a molecular weight of 373.42 g/mol.

Molecular Properties

Compound NameCID 173229344
PubChem CID173229344
Molecular FormulaC15H26NaO7S
Molecular Weight373.42 g/mol
Exact Mass373.13
IUPAC Name—
SMILESCCCCC(CC)COC(=O)C=CC(=O)OCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C15H26O7S.Na/c1-3-5-7-13(4-2)12-22-15(17)9-8-14(16)21-10-6-11-23(18,19)20;/h8-9,13H,3-7,10-12H2,1-2H3,(H,18,19,20);
InChIKeySKVALHOZMPDOAP-UHFFFAOYSA-N
XLogP1.74
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-ethylhexyl 4-amino-4-oxobut-2-enoate
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3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
CID 91698457
bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
CID 166779844
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(4-ethylhexyl) (E)-but-2-enedioate
CID 141414429

Frequently Asked Questions

What is the IUPAC name of CID 173229344?
The IUPAC name of CID 173229344 (CID 173229344) is not available.
What is the SMILES notation for CID 173229344?
The canonical SMILES for CID 173229344 is CCCCC(CC)COC(=O)C=CC(=O)OCCCS(=O)(=O)O.[Na].
What is the InChIKey of CID 173229344?
The InChIKey is SKVALHOZMPDOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7S.Na/c1-3-5-7-13(4-2)12-22-15(17)9-8-14(16)21-10-6-11-23(18,19)20;/h8-9,13H,3-7,10-12H2,1-2H3,(H,18,19,20);.
What are the key properties of CID 173229344?
CID 173229344 has a molecular weight of 373.42 g/mol, XLogP of 1.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173229344 is sourced from PubChem (CID 173229344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).