5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid

Name: 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₈O₆S — CID 123122682

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid

SMILESCCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)o1

InChIInChI=1S/C13H18O6S/c1-4-8(2)18-13(16)9(3)20(17)7-10-5-6-11(19-10)12(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)

InChIKeyMJTSWWRNGAECBH-UHFFFAOYSA-N

MW302.35 g/mol

LogP1.96

Rot. Bonds7

About 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid

5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122682) has the molecular formula C₁₃H₁₈O₆S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name	5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid
PubChem CID	123122682
Molecular Formula	C₁₃H₁₈O₆S
Molecular Weight	302.35 g/mol
Exact Mass	302.08
IUPAC Name	5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid
SMILES	CCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)o1
InChI	InChI=1S/C13H18O6S/c1-4-8(2)18-13(16)9(3)20(17)7-10-5-6-11(19-10)12(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)
InChIKey	MJTSWWRNGAECBH-UHFFFAOYSA-N
XLogP	1.96
TPSA	93.81 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.35
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?

The IUPAC name of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid (CID 123122682) is 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid is CCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?

The InChIKey is MJTSWWRNGAECBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-4-8(2)18-13(16)9(3)20(17)7-10-5-6-11(19-10)12(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15).

What are the key properties of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?

5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 123122682 — identifiers, structure, computed properties (public domain)

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