CID 87753732

C10H9NNaO3S — CID 87753732

IUPAC—
SMILESNc1ccc2ccc(S(=O)(=O)O)cc2c1.[Na]
InChIInChI=1S/C10H9NO3S.Na/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;/h1-6H,11H2,(H,12,13,14);
InChIKeyCLQQCWZXMNLFPX-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.29
Rot. Bonds1

About CID 87753732

CID 87753732 (PubChem CID 87753732) has the molecular formula C10H9NNaO3S and a molecular weight of 246.24 g/mol.

Molecular Properties

Compound NameCID 87753732
PubChem CID87753732
Molecular FormulaC10H9NNaO3S
Molecular Weight246.24 g/mol
Exact Mass246.02
IUPAC Name—
SMILESNc1ccc2ccc(S(=O)(=O)O)cc2c1.[Na]
InChIInChI=1S/C10H9NO3S.Na/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;/h1-6H,11H2,(H,12,13,14);
InChIKeyCLQQCWZXMNLFPX-UHFFFAOYSA-N
XLogP1.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-2-sulfonic acid
CID 8420
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
anthracene-2,6-disulfonic acid;bis(guanidine)
CID 175713431
3-aminonaphthalene-2,7-disulfonic acid;6-aminonaphthalene-1-sulfonic acid;6-aminonaphthalene-2-sulfonic acid;7-aminonaphthalene-1-sulfonic acid;7-aminonaphthalene-2-sulfonic acid
CID 162118407
naphthalene-2-sulfonic acid;zinc
CID 87263273
naphthalene-2,3,6-trisulfonic acid
CID 42609669
tetracene-2-sulfonic acid
CID 21483873
CID 87246277
CID 87246277
CID 88530425
CID 88530425
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
6-aminonaphthalene-2-sulfonyl fluoride
CID 86133425
6-methylsulfonylnaphthalen-2-amine
CID 23423665

Frequently Asked Questions

What is the IUPAC name of CID 87753732?
The IUPAC name of CID 87753732 (CID 87753732) is not available.
What is the SMILES notation for CID 87753732?
The canonical SMILES for CID 87753732 is Nc1ccc2ccc(S(=O)(=O)O)cc2c1.[Na].
What is the InChIKey of CID 87753732?
The InChIKey is CLQQCWZXMNLFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S.Na/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;/h1-6H,11H2,(H,12,13,14);.
What are the key properties of CID 87753732?
CID 87753732 has a molecular weight of 246.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87753732 is sourced from PubChem (CID 87753732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).