CID 173019638

C16H26NaO7S — CID 173019638

IUPAC—
SMILESO=C(O)CC(C(=O)OC1(C2CCCCC2)CCCCC1)S(=O)(=O)O.[Na]
InChIInChI=1S/C16H26O7S.Na/c17-14(18)11-13(24(20,21)22)15(19)23-16(9-5-2-6-10-16)12-7-3-1-4-8-12;/h12-13H,1-11H2,(H,17,18)(H,20,21,22);
InChIKeyJXFDLRHAVAHRMK-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.16
Rot. Bonds6

About CID 173019638

CID 173019638 (PubChem CID 173019638) has the molecular formula C16H26NaO7S and a molecular weight of 385.43 g/mol.

Molecular Properties

Compound NameCID 173019638
PubChem CID173019638
Molecular FormulaC16H26NaO7S
Molecular Weight385.43 g/mol
Exact Mass385.13
IUPAC Name—
SMILESO=C(O)CC(C(=O)OC1(C2CCCCC2)CCCCC1)S(=O)(=O)O.[Na]
InChIInChI=1S/C16H26O7S.Na/c17-14(18)11-13(24(20,21)22)15(19)23-16(9-5-2-6-10-16)12-7-3-1-4-8-12;/h12-13H,1-11H2,(H,17,18)(H,20,21,22);
InChIKeyJXFDLRHAVAHRMK-UHFFFAOYSA-N
XLogP2.16
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.16
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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Related Compounds

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(1-cyclohexylcyclopentyl) acetate
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(1-cyclobutylcyclopentyl) acetate
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(1-cyclohexylcyclopropyl) acetate
CID 91131251
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4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid
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(1-methoxycyclohexyl)cyclononane
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Frequently Asked Questions

What is the IUPAC name of CID 173019638?
The IUPAC name of CID 173019638 (CID 173019638) is not available.
What is the SMILES notation for CID 173019638?
The canonical SMILES for CID 173019638 is O=C(O)CC(C(=O)OC1(C2CCCCC2)CCCCC1)S(=O)(=O)O.[Na].
What is the InChIKey of CID 173019638?
The InChIKey is JXFDLRHAVAHRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7S.Na/c17-14(18)11-13(24(20,21)22)15(19)23-16(9-5-2-6-10-16)12-7-3-1-4-8-12;/h12-13H,1-11H2,(H,17,18)(H,20,21,22);.
What are the key properties of CID 173019638?
CID 173019638 has a molecular weight of 385.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173019638 is sourced from PubChem (CID 173019638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).