(naphthalen-2-ylamino) ethanesulfonate

C12H13NO3S — CID 174493691

IUPAC(naphthalen-2-ylamino) ethanesulfonate
SMILESCCS(=O)(=O)ONc1ccc2ccccc2c1
InChIInChI=1S/C12H13NO3S/c1-2-17(14,15)16-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3
InChIKeyYEOVZXGDCUBCQR-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.53
Rot. Bonds4

About (naphthalen-2-ylamino) ethanesulfonate

(naphthalen-2-ylamino) ethanesulfonate (PubChem CID 174493691) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (naphthalen-2-ylamino) ethanesulfonate.

Molecular Properties

Compound Name(naphthalen-2-ylamino) ethanesulfonate
PubChem CID174493691
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(naphthalen-2-ylamino) ethanesulfonate
SMILESCCS(=O)(=O)ONc1ccc2ccccc2c1
InChIInChI=1S/C12H13NO3S/c1-2-17(14,15)16-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3
InChIKeyYEOVZXGDCUBCQR-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656
N-tert-butylnaphthalen-2-amine
CID 13200783
ethyl naphthalene-2-sulfonate;iron
CID 87451141
1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
CID 7142
2-(2,2-dimethoxyethylsulfonyl)naphthalene
CID 66223688
1-N-methyl-4-N-naphthalen-2-ylbenzene-1,4-disulfonamide
CID 86922484
N-naphthalen-2-yl-2-[2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenoxy]acetamide
CID 10528581
N-naphthalen-2-yl-2-naphthalen-2-yloxyacetamide
CID 879369
2-ethoxynaphthalene
CID 118978197
N-(2,2,3-trimethylbutyl)naphthalen-2-amine
CID 114100780
hydrazinyl naphthalene-2-sulfonate
CID 87641318
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078

Frequently Asked Questions

What is the IUPAC name of (naphthalen-2-ylamino) ethanesulfonate?
The IUPAC name of (naphthalen-2-ylamino) ethanesulfonate (CID 174493691) is (naphthalen-2-ylamino) ethanesulfonate.
What is the SMILES notation for (naphthalen-2-ylamino) ethanesulfonate?
The canonical SMILES for (naphthalen-2-ylamino) ethanesulfonate is CCS(=O)(=O)ONc1ccc2ccccc2c1.
What is the InChIKey of (naphthalen-2-ylamino) ethanesulfonate?
The InChIKey is YEOVZXGDCUBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-17(14,15)16-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3.
What are the key properties of (naphthalen-2-ylamino) ethanesulfonate?
(naphthalen-2-ylamino) ethanesulfonate has a molecular weight of 251.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (naphthalen-2-ylamino) ethanesulfonate is sourced from PubChem (CID 174493691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).