CID 87974912

C19H32CaO3S — CID 87974912

IUPAC—
SMILESCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.[Ca]
InChIInChI=1S/C19H32O3S.Ca/c1-2-3-4-5-6-7-8-9-10-14-17-19(23(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22);
InChIKeyIDZQHNSLFJEDPZ-UHFFFAOYSA-N
MW380.61 g/mol
LogP5.55
Rot. Bonds13

About CID 87974912

CID 87974912 (PubChem CID 87974912) has the molecular formula C19H32CaO3S and a molecular weight of 380.61 g/mol.

Molecular Properties

Compound NameCID 87974912
PubChem CID87974912
Molecular FormulaC19H32CaO3S
Molecular Weight380.61 g/mol
Exact Mass380.17
IUPAC Name—
SMILESCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.[Ca]
InChIInChI=1S/C19H32O3S.Ca/c1-2-3-4-5-6-7-8-9-10-14-17-19(23(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22);
InChIKeyIDZQHNSLFJEDPZ-UHFFFAOYSA-N
XLogP5.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of CID 87974912?
The IUPAC name of CID 87974912 (CID 87974912) is not available.
What is the SMILES notation for CID 87974912?
The canonical SMILES for CID 87974912 is CCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.[Ca].
What is the InChIKey of CID 87974912?
The InChIKey is IDZQHNSLFJEDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S.Ca/c1-2-3-4-5-6-7-8-9-10-14-17-19(23(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22);.
What are the key properties of CID 87974912?
CID 87974912 has a molecular weight of 380.61 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87974912 is sourced from PubChem (CID 87974912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).