(propan-2-ylideneamino) naphthalene-2-sulfonate

C13H13NO3S — CID 155902980

IUPAC(propan-2-ylideneamino) naphthalene-2-sulfonate
SMILESCC(C)=NOS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H13NO3S/c1-10(2)14-17-18(15,16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3
InChIKeyHNGGBKNDLHKLCB-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.94
Rot. Bonds3

About (propan-2-ylideneamino) naphthalene-2-sulfonate

(propan-2-ylideneamino) naphthalene-2-sulfonate (PubChem CID 155902980) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (propan-2-ylideneamino) naphthalene-2-sulfonate.

Molecular Properties

Compound Name(propan-2-ylideneamino) naphthalene-2-sulfonate
PubChem CID155902980
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(propan-2-ylideneamino) naphthalene-2-sulfonate
SMILESCC(C)=NOS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H13NO3S/c1-10(2)14-17-18(15,16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3
InChIKeyHNGGBKNDLHKLCB-UHFFFAOYSA-N
XLogP2.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) naphthalene-2-sulfonate?
The IUPAC name of (propan-2-ylideneamino) naphthalene-2-sulfonate (CID 155902980) is (propan-2-ylideneamino) naphthalene-2-sulfonate.
What is the SMILES notation for (propan-2-ylideneamino) naphthalene-2-sulfonate?
The canonical SMILES for (propan-2-ylideneamino) naphthalene-2-sulfonate is CC(C)=NOS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (propan-2-ylideneamino) naphthalene-2-sulfonate?
The InChIKey is HNGGBKNDLHKLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10(2)14-17-18(15,16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3.
What are the key properties of (propan-2-ylideneamino) naphthalene-2-sulfonate?
(propan-2-ylideneamino) naphthalene-2-sulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) naphthalene-2-sulfonate is sourced from PubChem (CID 155902980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).