CID 57376593

C18H30NaO3S — CID 57376593

IUPAC—
SMILESCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-11-14-17(2)21-22(19,20)18-15-12-10-13-16-18;/h10,12-13,15-17H,3-9,11,14H2,1-2H3;
InChIKeyGUKDCNZCXMVNIU-UHFFFAOYSA-N
MW349.49 g/mol
LogP4.93
Rot. Bonds12

About CID 57376593

CID 57376593 (PubChem CID 57376593) has the molecular formula C18H30NaO3S and a molecular weight of 349.49 g/mol.

Molecular Properties

Compound NameCID 57376593
PubChem CID57376593
Molecular FormulaC18H30NaO3S
Molecular Weight349.49 g/mol
Exact Mass349.18
IUPAC Name—
SMILESCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-11-14-17(2)21-22(19,20)18-15-12-10-13-16-18;/h10,12-13,15-17H,3-9,11,14H2,1-2H3;
InChIKeyGUKDCNZCXMVNIU-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

nonadecan-2-yl benzenesulfonate
CID 140728103
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
pentan-2-yl benzenesulfonate
CID 89440209
decan-5-yl benzenesulfonate
CID 174435902
CID 158715542
CID 158715542
[(2S)-octan-2-yl] 2-methylbenzenesulfonate
CID 88517685
3-methylnonadecyl benzenesulfonate
CID 54191758
5-iodohexan-2-yl benzenesulfonate
CID 11057676
2-decyloctadecyl benzenesulfonate
CID 174791490
heptan-3-yl benzenesulfonate
CID 89440387
sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
CID 174545301
CID 158743784
CID 158743784

Frequently Asked Questions

What is the IUPAC name of CID 57376593?
The IUPAC name of CID 57376593 (CID 57376593) is not available.
What is the SMILES notation for CID 57376593?
The canonical SMILES for CID 57376593 is CCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1.[Na].
What is the InChIKey of CID 57376593?
The InChIKey is GUKDCNZCXMVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-11-14-17(2)21-22(19,20)18-15-12-10-13-16-18;/h10,12-13,15-17H,3-9,11,14H2,1-2H3;.
What are the key properties of CID 57376593?
CID 57376593 has a molecular weight of 349.49 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57376593 is sourced from PubChem (CID 57376593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).