3-methylaniline;sulfurous acid

C7H11NO3S — CID 70507221

IUPAC3-methylaniline;sulfurous acid
SMILESCc1cccc(N)c1.O=S(O)O
InChIInChI=1S/C7H9N.H2O3S/c1-6-3-2-4-7(8)5-6;1-4(2)3/h2-5H,8H2,1H3;(H2,1,2,3)
InChIKeyDCJKRDYMVXAPSA-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.26
Rot. Bonds

About 3-methylaniline;sulfurous acid

3-methylaniline;sulfurous acid (PubChem CID 70507221) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-methylaniline;sulfurous acid.

Molecular Properties

Compound Name3-methylaniline;sulfurous acid
PubChem CID70507221
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-methylaniline;sulfurous acid
SMILESCc1cccc(N)c1.O=S(O)O
InChIInChI=1S/C7H9N.H2O3S/c1-6-3-2-4-7(8)5-6;1-4(2)3/h2-5H,8H2,1H3;(H2,1,2,3)
InChIKeyDCJKRDYMVXAPSA-UHFFFAOYSA-N
XLogP1.26
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylaniline
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ethane;ethene;3-methylaniline
CID 145478894
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CID 70490422
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CID 144555408
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CID 158923372
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Frequently Asked Questions

What is the IUPAC name of 3-methylaniline;sulfurous acid?
The IUPAC name of 3-methylaniline;sulfurous acid (CID 70507221) is 3-methylaniline;sulfurous acid.
What is the SMILES notation for 3-methylaniline;sulfurous acid?
The canonical SMILES for 3-methylaniline;sulfurous acid is Cc1cccc(N)c1.O=S(O)O.
What is the InChIKey of 3-methylaniline;sulfurous acid?
The InChIKey is DCJKRDYMVXAPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.H2O3S/c1-6-3-2-4-7(8)5-6;1-4(2)3/h2-5H,8H2,1H3;(H2,1,2,3).
What are the key properties of 3-methylaniline;sulfurous acid?
3-methylaniline;sulfurous acid has a molecular weight of 189.24 g/mol, XLogP of 1.26, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylaniline;sulfurous acid is sourced from PubChem (CID 70507221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).