CID 131845691

C10H12NaO4S — CID 131845691

IUPAC—
SMILESC=C(C)COc1ccc(S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);
InChIKeyDTCNGBHAEDSVIU-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.51
Rot. Bonds4

About CID 131845691

CID 131845691 (PubChem CID 131845691) has the molecular formula C10H12NaO4S and a molecular weight of 251.26 g/mol.

Molecular Properties

Compound NameCID 131845691
PubChem CID131845691
Molecular FormulaC10H12NaO4S
Molecular Weight251.26 g/mol
Exact Mass251.04
IUPAC Name—
SMILESC=C(C)COc1ccc(S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);
InChIKeyDTCNGBHAEDSVIU-UHFFFAOYSA-N
XLogP1.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 131845691?
The IUPAC name of CID 131845691 (CID 131845691) is not available.
What is the SMILES notation for CID 131845691?
The canonical SMILES for CID 131845691 is C=C(C)COc1ccc(S(=O)(=O)O)cc1.[Na].
What is the InChIKey of CID 131845691?
The InChIKey is DTCNGBHAEDSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);.
What are the key properties of CID 131845691?
CID 131845691 has a molecular weight of 251.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131845691 is sourced from PubChem (CID 131845691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).