(cyclohex-2-en-1-ylamino)methanesulfonic acid

C7H13NO3S — CID 19980998

IUPAC(cyclohex-2-en-1-ylamino)methanesulfonic acid
SMILESO=S(=O)(O)CNC1C=CCCC1
InChIInChI=1S/C7H13NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6H2,(H,9,10,11)
InChIKeyJMBARFIGTORFCH-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.53
Rot. Bonds3

About (cyclohex-2-en-1-ylamino)methanesulfonic acid

(cyclohex-2-en-1-ylamino)methanesulfonic acid (PubChem CID 19980998) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (cyclohex-2-en-1-ylamino)methanesulfonic acid.

Molecular Properties

Compound Name(cyclohex-2-en-1-ylamino)methanesulfonic acid
PubChem CID19980998
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(cyclohex-2-en-1-ylamino)methanesulfonic acid
SMILESO=S(=O)(O)CNC1C=CCCC1
InChIInChI=1S/C7H13NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6H2,(H,9,10,11)
InChIKeyJMBARFIGTORFCH-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (cyclohex-2-en-1-ylamino)methanesulfonic acid?
The IUPAC name of (cyclohex-2-en-1-ylamino)methanesulfonic acid (CID 19980998) is (cyclohex-2-en-1-ylamino)methanesulfonic acid.
What is the SMILES notation for (cyclohex-2-en-1-ylamino)methanesulfonic acid?
The canonical SMILES for (cyclohex-2-en-1-ylamino)methanesulfonic acid is O=S(=O)(O)CNC1C=CCCC1.
What is the InChIKey of (cyclohex-2-en-1-ylamino)methanesulfonic acid?
The InChIKey is JMBARFIGTORFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6H2,(H,9,10,11).
What are the key properties of (cyclohex-2-en-1-ylamino)methanesulfonic acid?
(cyclohex-2-en-1-ylamino)methanesulfonic acid has a molecular weight of 191.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohex-2-en-1-ylamino)methanesulfonic acid is sourced from PubChem (CID 19980998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).