sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate

C11H10NNaO3S — CID 165455866

IUPACsodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate
SMILESCc1ccc(-c2cc(CS(=O)[O-])on2)cc1.[Na+]
InChIInChI=1S/C11H11NO3S.Na/c1-8-2-4-9(5-3-8)11-6-10(15-12-11)7-16(13)14;/h2-6H,7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyDNLGDLXZECCHFT-UHFFFAOYSA-M
MW259.26 g/mol
LogP-0.97
Rot. Bonds3

About sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate

sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate (PubChem CID 165455866) has the molecular formula C11H10NNaO3S and a molecular weight of 259.26 g/mol. Its IUPAC name is sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate.

Molecular Properties

Compound Namesodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate
PubChem CID165455866
Molecular FormulaC11H10NNaO3S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Namesodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate
SMILESCc1ccc(-c2cc(CS(=O)[O-])on2)cc1.[Na+]
InChIInChI=1S/C11H11NO3S.Na/c1-8-2-4-9(5-3-8)11-6-10(15-12-11)7-16(13)14;/h2-6H,7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyDNLGDLXZECCHFT-UHFFFAOYSA-M
XLogP-0.97
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 64787197
[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 42895471
(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid
CID 165450453
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
(2S)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]propanoic acid
CID 104876274
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304
3-(4-methylphenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 43348712
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,2-oxazole
CID 118321395
2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219608
2-[cyclopropyl-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]amino]propanoic acid
CID 122082994
[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol
CID 10490065
(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98423947

Frequently Asked Questions

What is the IUPAC name of sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate?
The IUPAC name of sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate (CID 165455866) is sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate.
What is the SMILES notation for sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate?
The canonical SMILES for sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate is Cc1ccc(-c2cc(CS(=O)[O-])on2)cc1.[Na+].
What is the InChIKey of sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate?
The InChIKey is DNLGDLXZECCHFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO3S.Na/c1-8-2-4-9(5-3-8)11-6-10(15-12-11)7-16(13)14;/h2-6H,7H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate?
sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate has a molecular weight of 259.26 g/mol, XLogP of -0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate is sourced from PubChem (CID 165455866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).