CID 163748349

C28H44NaO3S — CID 163748349

IUPAC—
SMILESCC(C)CC(CC(C)C)c1cc2ccccc2c(S(=O)(=O)O)c1C(CC(C)C)CC(C)C.[Na]
InChIInChI=1S/C28H44O3S.Na/c1-18(2)13-23(14-19(3)4)26-17-22-11-9-10-12-25(22)28(32(29,30)31)27(26)24(15-20(5)6)16-21(7)8;/h9-12,17-21,23-24H,13-16H2,1-8H3,(H,29,30,31);
InChIKeyLNVINFLLACVAEC-UHFFFAOYSA-N
MW483.71 g/mol
LogP8.06
Rot. Bonds11

About CID 163748349

CID 163748349 (PubChem CID 163748349) has the molecular formula C28H44NaO3S and a molecular weight of 483.71 g/mol.

Molecular Properties

Compound NameCID 163748349
PubChem CID163748349
Molecular FormulaC28H44NaO3S
Molecular Weight483.71 g/mol
Exact Mass483.29
IUPAC Name—
SMILESCC(C)CC(CC(C)C)c1cc2ccccc2c(S(=O)(=O)O)c1C(CC(C)C)CC(C)C.[Na]
InChIInChI=1S/C28H44O3S.Na/c1-18(2)13-23(14-19(3)4)26-17-22-11-9-10-12-25(22)28(32(29,30)31)27(26)24(15-20(5)6)16-21(7)8;/h9-12,17-21,23-24H,13-16H2,1-8H3,(H,29,30,31);
InChIKeyLNVINFLLACVAEC-UHFFFAOYSA-N
XLogP8.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.71
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate
CID 19883105
CID 70129148
CID 70129148
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
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2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
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1,3-dioctylnaphthalene-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 163748349?
The IUPAC name of CID 163748349 (CID 163748349) is not available.
What is the SMILES notation for CID 163748349?
The canonical SMILES for CID 163748349 is CC(C)CC(CC(C)C)c1cc2ccccc2c(S(=O)(=O)O)c1C(CC(C)C)CC(C)C.[Na].
What is the InChIKey of CID 163748349?
The InChIKey is LNVINFLLACVAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3S.Na/c1-18(2)13-23(14-19(3)4)26-17-22-11-9-10-12-25(22)28(32(29,30)31)27(26)24(15-20(5)6)16-21(7)8;/h9-12,17-21,23-24H,13-16H2,1-8H3,(H,29,30,31);.
What are the key properties of CID 163748349?
CID 163748349 has a molecular weight of 483.71 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163748349 is sourced from PubChem (CID 163748349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).