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1-sulfanyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oic acid

1-sulfanyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oic acid

CAS: 2211174-73-91032347-93-5

Formula: C27H54O14S

SMILES: OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS

IUPAC: 1-sulfanyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oic acid

InChI: InChI=1S/C27H54O14S/c28-27(29)1-2-30-3-4-31-5-6-32-7-8-33-9-10-34-11-12-35-13-14-36-15-16-37-17-18-38-19-20-39-21-22-40-23-24-41-25-26-42/h42H,1-26H2,(H,28,29)

Composition: C (51.09%), H (8.58%), O (35.29%), S (5.05%)

Molar Mass: 634.78

Atom Count: 96

Heavy Atom Count: 42

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 0
Exact Mass 634.323427593
Formal Charge 0
FSP3 0.96
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 14
Hydrogen Bond Donor Count 2
InChIKey JUDURFKNRMLTLG-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 157.75
Topological Polar Surface Area 148.06
Polarizability 62.6
Ring Count 0
Rotatable Bond Count 38

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