(methoxycarbonylamino)methanesulfinic acid

C3H7NO4S — CID 174710549

IUPAC(methoxycarbonylamino)methanesulfinic acid
SMILESCOC(=O)NCS(=O)O
InChIInChI=1S/C3H7NO4S/c1-8-3(5)4-2-9(6)7/h2H2,1H3,(H,4,5)(H,6,7)
InChIKeyKIPQFLZMFPPREX-UHFFFAOYSA-N
MW153.16 g/mol
LogP-0.48
Rot. Bonds2

About (methoxycarbonylamino)methanesulfinic acid

(methoxycarbonylamino)methanesulfinic acid (PubChem CID 174710549) has the molecular formula C3H7NO4S and a molecular weight of 153.16 g/mol. Its IUPAC name is (methoxycarbonylamino)methanesulfinic acid.

Molecular Properties

Compound Name(methoxycarbonylamino)methanesulfinic acid
PubChem CID174710549
Molecular FormulaC3H7NO4S
Molecular Weight153.16 g/mol
Exact Mass153.01
IUPAC Name(methoxycarbonylamino)methanesulfinic acid
SMILESCOC(=O)NCS(=O)O
InChIInChI=1S/C3H7NO4S/c1-8-3(5)4-2-9(6)7/h2H2,1H3,(H,4,5)(H,6,7)
InChIKeyKIPQFLZMFPPREX-UHFFFAOYSA-N
XLogP-0.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (methoxycarbonylamino)methanesulfinic acid?
The IUPAC name of (methoxycarbonylamino)methanesulfinic acid (CID 174710549) is (methoxycarbonylamino)methanesulfinic acid.
What is the SMILES notation for (methoxycarbonylamino)methanesulfinic acid?
The canonical SMILES for (methoxycarbonylamino)methanesulfinic acid is COC(=O)NCS(=O)O.
What is the InChIKey of (methoxycarbonylamino)methanesulfinic acid?
The InChIKey is KIPQFLZMFPPREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4S/c1-8-3(5)4-2-9(6)7/h2H2,1H3,(H,4,5)(H,6,7).
What are the key properties of (methoxycarbonylamino)methanesulfinic acid?
(methoxycarbonylamino)methanesulfinic acid has a molecular weight of 153.16 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxycarbonylamino)methanesulfinic acid is sourced from PubChem (CID 174710549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).