CID 87855006

C7H9NNaO3S — CID 87855006

IUPAC—
SMILESNc1ccccc1CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H9NO3S.Na/c8-7-4-2-1-3-6(7)5-12(9,10)11;/h1-4H,5,8H2,(H,9,10,11);
InChIKeyHEVIXIMKHRCECT-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.28
Rot. Bonds2

About CID 87855006

CID 87855006 (PubChem CID 87855006) has the molecular formula C7H9NNaO3S and a molecular weight of 210.21 g/mol.

Molecular Properties

Compound NameCID 87855006
PubChem CID87855006
Molecular FormulaC7H9NNaO3S
Molecular Weight210.21 g/mol
Exact Mass210.02
IUPAC Name—
SMILESNc1ccccc1CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H9NO3S.Na/c8-7-4-2-1-3-6(7)5-12(9,10)11;/h1-4H,5,8H2,(H,9,10,11);
InChIKeyHEVIXIMKHRCECT-UHFFFAOYSA-N
XLogP0.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.28
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

2-ethylaniline;sulfuric acid
CID 67820112
2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 63660631
2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
1-(2-aminophenyl)-N-ethylmethanesulfonamide
CID 62021443
1-(2-aminophenyl)-N-methyl-N-propan-2-ylmethanesulfonamide
CID 62022605
[3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid
CID 88725864
1-(2-aminophenyl)-N,N-dibutylmethanesulfonamide
CID 62020523
2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline
CID 106584599
(2-amino-6-phenylphenyl)methanesulfonic acid
CID 118864509
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate
CID 62021460
2-[(2-aminophenyl)methylsulfonyl-methylamino]acetamide
CID 62020888

Frequently Asked Questions

What is the IUPAC name of CID 87855006?
The IUPAC name of CID 87855006 (CID 87855006) is not available.
What is the SMILES notation for CID 87855006?
The canonical SMILES for CID 87855006 is Nc1ccccc1CS(=O)(=O)O.[Na].
What is the InChIKey of CID 87855006?
The InChIKey is HEVIXIMKHRCECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S.Na/c8-7-4-2-1-3-6(7)5-12(9,10)11;/h1-4H,5,8H2,(H,9,10,11);.
What are the key properties of CID 87855006?
CID 87855006 has a molecular weight of 210.21 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87855006 is sourced from PubChem (CID 87855006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).