CID 87329552

C18H30O3SSi — CID 87329552

IUPAC—
SMILESCCCCCCCC(C)(C)[Si]c1cc(CC)ccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3SSi/c1-5-7-8-9-10-13-18(3,4)23-17-14-15(6-2)11-12-16(17)22(19,20)21/h11-12,14H,5-10,13H2,1-4H3,(H,19,20,21)
InChIKeySZAGSEZLYJJTPD-UHFFFAOYSA-N
MW354.59 g/mol
LogP4.38
Rot. Bonds10

About CID 87329552

CID 87329552 (PubChem CID 87329552) has the molecular formula C18H30O3SSi and a molecular weight of 354.59 g/mol.

Molecular Properties

Compound NameCID 87329552
PubChem CID87329552
Molecular FormulaC18H30O3SSi
Molecular Weight354.59 g/mol
Exact Mass354.17
IUPAC Name—
SMILESCCCCCCCC(C)(C)[Si]c1cc(CC)ccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3SSi/c1-5-7-8-9-10-13-18(3,4)23-17-14-15(6-2)11-12-16(17)22(19,20)21/h11-12,14H,5-10,13H2,1-4H3,(H,19,20,21)
InChIKeySZAGSEZLYJJTPD-UHFFFAOYSA-N
XLogP4.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2-fluoro-4-pentadecylbenzenesulfonic acid
CID 87359699
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-acetyl-4-dodecylbenzenesulfonic acid
CID 87622601
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
2-(1,1-diiododecyl)benzenesulfonic acid
CID 166707085
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611

Frequently Asked Questions

What is the IUPAC name of CID 87329552?
The IUPAC name of CID 87329552 (CID 87329552) is not available.
What is the SMILES notation for CID 87329552?
The canonical SMILES for CID 87329552 is CCCCCCCC(C)(C)[Si]c1cc(CC)ccc1S(=O)(=O)O.
What is the InChIKey of CID 87329552?
The InChIKey is SZAGSEZLYJJTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3SSi/c1-5-7-8-9-10-13-18(3,4)23-17-14-15(6-2)11-12-16(17)22(19,20)21/h11-12,14H,5-10,13H2,1-4H3,(H,19,20,21).
What are the key properties of CID 87329552?
CID 87329552 has a molecular weight of 354.59 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87329552 is sourced from PubChem (CID 87329552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).