anilinomethanesulfonate

C7H8NO3S- — CID 3761450

IUPACanilinomethanesulfonate
SMILESO=S(=O)([O-])CNc1ccccc1
InChIInChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)/p-1
InChIKeyQKZIVVMOMKTVIK-UHFFFAOYSA-M
MW186.21 g/mol
LogP0.60
Rot. Bonds3

About anilinomethanesulfonate

anilinomethanesulfonate (PubChem CID 3761450) has the molecular formula C7H8NO3S- and a molecular weight of 186.21 g/mol. Its IUPAC name is anilinomethanesulfonate.

Molecular Properties

Compound Nameanilinomethanesulfonate
PubChem CID3761450
Molecular FormulaC7H8NO3S-
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Nameanilinomethanesulfonate
SMILESO=S(=O)([O-])CNc1ccccc1
InChIInChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)/p-1
InChIKeyQKZIVVMOMKTVIK-UHFFFAOYSA-M
XLogP0.60
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anilinomethanesulfonate?
The IUPAC name of anilinomethanesulfonate (CID 3761450) is anilinomethanesulfonate.
What is the SMILES notation for anilinomethanesulfonate?
The canonical SMILES for anilinomethanesulfonate is O=S(=O)([O-])CNc1ccccc1.
What is the InChIKey of anilinomethanesulfonate?
The InChIKey is QKZIVVMOMKTVIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)/p-1.
What are the key properties of anilinomethanesulfonate?
anilinomethanesulfonate has a molecular weight of 186.21 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anilinomethanesulfonate is sourced from PubChem (CID 3761450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).