CID 87600511

C25H50NaO5S — CID 87600511

IUPAC—
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)(C(=O)OC)S(=O)(=O)O.[Na]
InChIInChI=1S/C25H50O5S.Na/c1-4-6-8-10-12-14-15-17-19-21-23-25(24(26)30-3,31(27,28)29)22-20-18-16-13-11-9-7-5-2;/h4-23H2,1-3H3,(H,27,28,29);
InChIKeyXPRMMKPZOPKROZ-UHFFFAOYSA-N
MW485.73 g/mol
LogP7.25
Rot. Bonds22

About CID 87600511

CID 87600511 (PubChem CID 87600511) has the molecular formula C25H50NaO5S and a molecular weight of 485.73 g/mol.

Molecular Properties

Compound NameCID 87600511
PubChem CID87600511
Molecular FormulaC25H50NaO5S
Molecular Weight485.73 g/mol
Exact Mass485.33
IUPAC Name—
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)(C(=O)OC)S(=O)(=O)O.[Na]
InChIInChI=1S/C25H50O5S.Na/c1-4-6-8-10-12-14-15-17-19-21-23-25(24(26)30-3,31(27,28)29)22-20-18-16-13-11-9-7-5-2;/h4-23H2,1-3H3,(H,27,28,29);
InChIKeyXPRMMKPZOPKROZ-UHFFFAOYSA-N
XLogP7.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
2-decyl-2-sulfobutanedioic acid
CID 19078855
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2,2-difluoroheptadecanoate
CID 150501536
2-octyl-2-sulfopentanedioic acid
CID 22413088
2-octyl-2-sulfobutanedioate
CID 19931599
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390

Frequently Asked Questions

What is the IUPAC name of CID 87600511?
The IUPAC name of CID 87600511 (CID 87600511) is not available.
What is the SMILES notation for CID 87600511?
The canonical SMILES for CID 87600511 is CCCCCCCCCCCCC(CCCCCCCCCC)(C(=O)OC)S(=O)(=O)O.[Na].
What is the InChIKey of CID 87600511?
The InChIKey is XPRMMKPZOPKROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O5S.Na/c1-4-6-8-10-12-14-15-17-19-21-23-25(24(26)30-3,31(27,28)29)22-20-18-16-13-11-9-7-5-2;/h4-23H2,1-3H3,(H,27,28,29);.
What are the key properties of CID 87600511?
CID 87600511 has a molecular weight of 485.73 g/mol, XLogP of 7.25, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87600511 is sourced from PubChem (CID 87600511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).