sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate

C12H9NaO4S2 — CID 165455794

IUPACsodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C12H10O4S2.Na/c1-16-12(13)11-10(18(14)15)7-9(17-11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,14,15);/q;+1/p-1
InChIKeyAHVXQCPJEDVXGX-UHFFFAOYSA-M
MW304.32 g/mol
LogP-0.56
Rot. Bonds3

About sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate

sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate (PubChem CID 165455794) has the molecular formula C12H9NaO4S2 and a molecular weight of 304.32 g/mol. Its IUPAC name is sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate.

Molecular Properties

Compound Namesodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
PubChem CID165455794
Molecular FormulaC12H9NaO4S2
Molecular Weight304.32 g/mol
Exact Mass303.98
IUPAC Namesodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C12H10O4S2.Na/c1-16-12(13)11-10(18(14)15)7-9(17-11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,14,15);/q;+1/p-1
InChIKeyAHVXQCPJEDVXGX-UHFFFAOYSA-M
XLogP-0.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188
sodium 2-methoxycarbonylthiophene-3-sulfinate
CID 130862414
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 5018015
2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid
CID 58390695
methyl 3-(1-hydroxypropan-2-ylamino)-5-phenylthiophene-2-carboxylate
CID 59752386
methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565786
(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate
CID 134095767
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565351
methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide
CID 158480369
phenyl 3-methoxy-5-phenylthiophene-2-carboxylate
CID 139631603
methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
CID 54697154

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate?
The IUPAC name of sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate (CID 165455794) is sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate.
What is the SMILES notation for sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate?
The canonical SMILES for sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate is COC(=O)c1sc(-c2ccccc2)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate?
The InChIKey is AHVXQCPJEDVXGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O4S2.Na/c1-16-12(13)11-10(18(14)15)7-9(17-11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate?
sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate has a molecular weight of 304.32 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate is sourced from PubChem (CID 165455794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).