CID 172702107

C18H30NaO4S — CID 172702107

IUPAC—
SMILESCCCCCCCCCC(CCS(=O)(=O)O)Oc1ccccc1.[Na]
InChIInChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-9-14-18(15-16-23(19,20)21)22-17-12-10-8-11-13-17;/h8,10-13,18H,2-7,9,14-16H2,1H3,(H,19,20,21);
InChIKeyDCFJTTIQPCOJBT-UHFFFAOYSA-N
MW365.49 g/mol
LogP4.47
Rot. Bonds13

About CID 172702107

CID 172702107 (PubChem CID 172702107) has the molecular formula C18H30NaO4S and a molecular weight of 365.49 g/mol.

Molecular Properties

Compound NameCID 172702107
PubChem CID172702107
Molecular FormulaC18H30NaO4S
Molecular Weight365.49 g/mol
Exact Mass365.18
IUPAC Name—
SMILESCCCCCCCCCC(CCS(=O)(=O)O)Oc1ccccc1.[Na]
InChIInChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-9-14-18(15-16-23(19,20)21)22-17-12-10-8-11-13-17;/h8,10-13,18H,2-7,9,14-16H2,1H3,(H,19,20,21);
InChIKeyDCFJTTIQPCOJBT-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 172702107?
The IUPAC name of CID 172702107 (CID 172702107) is not available.
What is the SMILES notation for CID 172702107?
The canonical SMILES for CID 172702107 is CCCCCCCCCC(CCS(=O)(=O)O)Oc1ccccc1.[Na].
What is the InChIKey of CID 172702107?
The InChIKey is DCFJTTIQPCOJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S.Na/c1-2-3-4-5-6-7-9-14-18(15-16-23(19,20)21)22-17-12-10-8-11-13-17;/h8,10-13,18H,2-7,9,14-16H2,1H3,(H,19,20,21);.
What are the key properties of CID 172702107?
CID 172702107 has a molecular weight of 365.49 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172702107 is sourced from PubChem (CID 172702107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).