(6-carbamimidoylnaphthalen-2-yl) methanesulfonate

C12H12N2O3S — CID 13050560

IUPAC(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
SMILES[H]/N=C(\N)c1ccc2cc(OS(C)(=O)=O)ccc2c1
InChIInChI=1S/C12H12N2O3S/c1-18(15,16)17-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H3,13,14)
InChIKeyNCVIXRFLZFTMOS-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.46
Rot. Bonds3

About (6-carbamimidoylnaphthalen-2-yl) methanesulfonate

(6-carbamimidoylnaphthalen-2-yl) methanesulfonate (PubChem CID 13050560) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) methanesulfonate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
PubChem CID13050560
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
SMILES[H]/N=C(\N)c1ccc2cc(OS(C)(=O)=O)ccc2c1
InChIInChI=1S/C12H12N2O3S/c1-18(15,16)17-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H3,13,14)
InChIKeyNCVIXRFLZFTMOS-UHFFFAOYSA-N
XLogP1.46
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-methoxynaphthalene-2-carboximidamide
CID 3274917
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
CID 13146265
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate
CID 59983219
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
6,7-dibromonaphthalene-2-carboximidamide;hydrochloride
CID 121232084
2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
CID 162176375

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) methanesulfonate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) methanesulfonate (CID 13050560) is (6-carbamimidoylnaphthalen-2-yl) methanesulfonate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) methanesulfonate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) methanesulfonate is [H]/N=C(\N)c1ccc2cc(OS(C)(=O)=O)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) methanesulfonate?
The InChIKey is NCVIXRFLZFTMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-18(15,16)17-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H3,13,14).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) methanesulfonate?
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate has a molecular weight of 264.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) methanesulfonate is sourced from PubChem (CID 13050560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).