(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one

C16H20O4S — CID 69477709

IUPAC(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2C=C(CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C16H20O4S/c1-11(2)8-13-9-14(20-16(13)17)10-21(18,19)15-6-4-12(3)5-7-15/h4-7,9,11,14H,8,10H2,1-3H3/t14-/m1/s1
InChIKeySCQTXXXWOJLPAL-CQSZACIVSA-N
MW308.40 g/mol
LogP2.67
Rot. Bonds5

About (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one

(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one (PubChem CID 69477709) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one
PubChem CID69477709
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2C=C(CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C16H20O4S/c1-11(2)8-13-9-14(20-16(13)17)10-21(18,19)15-6-4-12(3)5-7-15/h4-7,9,11,14H,8,10H2,1-3H3/t14-/m1/s1
InChIKeySCQTXXXWOJLPAL-CQSZACIVSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one (CID 69477709) is (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one is Cc1ccc(S(=O)(=O)C[C@H]2C=C(CC(C)C)C(=O)O2)cc1.
What is the InChIKey of (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one?
The InChIKey is SCQTXXXWOJLPAL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20O4S/c1-11(2)8-13-9-14(20-16(13)17)10-21(18,19)15-6-4-12(3)5-7-15/h4-7,9,11,14H,8,10H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one?
(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one has a molecular weight of 308.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69477709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).