[2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate

C19H16ClO4S- — CID 174385389

IUPAC[2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
SMILESCC1(C)OC(c2ccc(CS(=O)[O-])c(Cl)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H17ClO4S/c1-19(2)18(21)16(12-6-4-3-5-7-12)17(24-19)13-8-9-14(11-25(22)23)15(20)10-13/h3-10H,11H2,1-2H3,(H,22,23)/p-1
InChIKeyKTRJPSWTMVRPSN-UHFFFAOYSA-M
MW375.85 g/mol
LogP3.97
Rot. Bonds4

About [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate

[2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate (PubChem CID 174385389) has the molecular formula C19H16ClO4S- and a molecular weight of 375.85 g/mol. Its IUPAC name is [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
PubChem CID174385389
Molecular FormulaC19H16ClO4S-
Molecular Weight375.85 g/mol
Exact Mass375.05
IUPAC Name[2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
SMILESCC1(C)OC(c2ccc(CS(=O)[O-])c(Cl)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H17ClO4S/c1-19(2)18(21)16(12-6-4-3-5-7-12)17(24-19)13-8-9-14(11-25(22)23)15(20)10-13/h3-10H,11H2,1-2H3,(H,22,23)/p-1
InChIKeyKTRJPSWTMVRPSN-UHFFFAOYSA-M
XLogP3.97
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
The IUPAC name of [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate (CID 174385389) is [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate.
What is the SMILES notation for [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
The canonical SMILES for [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate is CC1(C)OC(c2ccc(CS(=O)[O-])c(Cl)c2)=C(c2ccccc2)C1=O.
What is the InChIKey of [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
The InChIKey is KTRJPSWTMVRPSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17ClO4S/c1-19(2)18(21)16(12-6-4-3-5-7-12)17(24-19)13-8-9-14(11-25(22)23)15(20)10-13/h3-10H,11H2,1-2H3,(H,22,23)/p-1.
What are the key properties of [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate?
[2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate has a molecular weight of 375.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174385389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).