CID 131877005

C6H7KNO6S2 — CID 131877005

IUPAC—
SMILESNc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[K]
InChIInChI=1S/C6H7NO6S2.K/c7-4-1-5(14(8,9)10)3-6(2-4)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);
InChIKeyXKNGNBQSORDQCT-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.62
Rot. Bonds2

About CID 131877005

CID 131877005 (PubChem CID 131877005) has the molecular formula C6H7KNO6S2 and a molecular weight of 292.36 g/mol.

Molecular Properties

Compound NameCID 131877005
PubChem CID131877005
Molecular FormulaC6H7KNO6S2
Molecular Weight292.36 g/mol
Exact Mass291.94
IUPAC Name—
SMILESNc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[K]
InChIInChI=1S/C6H7NO6S2.K/c7-4-1-5(14(8,9)10)3-6(2-4)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);
InChIKeyXKNGNBQSORDQCT-UHFFFAOYSA-N
XLogP-0.62
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

CID 159296954
CID 159296954
3-amino-5-hydroxybenzenesulfonic acid
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3-aminobenzenesulfonic acid;azane
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bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
5-aminobenzene-1,3-disulfonyl fluoride
CID 19369074
4-amino-3,5-diiodobenzenesulfonic acid
CID 46707047
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
4-aminobenzenesulfonic acid;copper
CID 174792931
sodium;4-amino-3,5-dibromobenzenesulfonic acid;hydride
CID 173102273
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
2-amino-3-sulfanyl-5-sulfobenzoic acid
CID 139919559

Frequently Asked Questions

What is the IUPAC name of CID 131877005?
The IUPAC name of CID 131877005 (CID 131877005) is not available.
What is the SMILES notation for CID 131877005?
The canonical SMILES for CID 131877005 is Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[K].
What is the InChIKey of CID 131877005?
The InChIKey is XKNGNBQSORDQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO6S2.K/c7-4-1-5(14(8,9)10)3-6(2-4)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);.
What are the key properties of CID 131877005?
CID 131877005 has a molecular weight of 292.36 g/mol, XLogP of -0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131877005 is sourced from PubChem (CID 131877005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).