CID 170845748

C10H13ClNaO4S — CID 170845748

IUPAC—
SMILESCc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)O.[Na]
InChIInChI=1S/C10H13ClO4S.Na/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15;/h4-5,12H,1-3H3,(H,13,14,15);
InChIKeyFJUYSWZKVNJBCM-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.34
Rot. Bonds2

About CID 170845748

CID 170845748 (PubChem CID 170845748) has the molecular formula C10H13ClNaO4S and a molecular weight of 287.72 g/mol.

Molecular Properties

Compound NameCID 170845748
PubChem CID170845748
Molecular FormulaC10H13ClNaO4S
Molecular Weight287.72 g/mol
Exact Mass287.01
IUPAC Name—
SMILESCc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)O.[Na]
InChIInChI=1S/C10H13ClO4S.Na/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15;/h4-5,12H,1-3H3,(H,13,14,15);
InChIKeyFJUYSWZKVNJBCM-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 170845748?
The IUPAC name of CID 170845748 (CID 170845748) is not available.
What is the SMILES notation for CID 170845748?
The canonical SMILES for CID 170845748 is Cc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)O.[Na].
What is the InChIKey of CID 170845748?
The InChIKey is FJUYSWZKVNJBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4S.Na/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15;/h4-5,12H,1-3H3,(H,13,14,15);.
What are the key properties of CID 170845748?
CID 170845748 has a molecular weight of 287.72 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845748 is sourced from PubChem (CID 170845748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).