2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate

C14H19O3S- — CID 22184404

IUPAC2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate
SMILESCc1c(C)c(S(=O)[O-])c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C14H20O3S/c1-8-9(2)13(18(15)16)10(3)11-6-7-14(4,5)17-12(8)11/h6-7H2,1-5H3,(H,15,16)/p-1
InChIKeyMFNMIIGLJWVICW-UHFFFAOYSA-M
MW267.37 g/mol
LogP2.95
Rot. Bonds1

About 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate

2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate (PubChem CID 22184404) has the molecular formula C14H19O3S- and a molecular weight of 267.37 g/mol. Its IUPAC name is 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate.

Molecular Properties

Compound Name2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate
PubChem CID22184404
Molecular FormulaC14H19O3S-
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate
SMILESCc1c(C)c(S(=O)[O-])c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C14H20O3S/c1-8-9(2)13(18(15)16)10(3)11-6-7-14(4,5)17-12(8)11/h6-7H2,1-5H3,(H,15,16)/p-1
InChIKeyMFNMIIGLJWVICW-UHFFFAOYSA-M
XLogP2.95
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7,8-Trimethyl-2-(4-methylpentyl)-3,4-dihydrochromene-6-sulfonamide
CID 89943874
2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonyl chloride
CID 4172279
2,2,5,7,8-Pentamethyl-chromane-6-sulfonyl chloride
CID 4374440
2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonamide
CID 11437140
4-Methoxy-2,3,6-trimethylbenzenesulfinate
CID 22055201
2,2,5,7,8-Pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonamide
CID 23221174
2,2,5,7,8-Pentamethyl-6-methylsulfonyl-3,4-dihydrochromene
CID 53780053
2,2,4,6,7-pentamethyl-5-methylsulfonyl-3H-1-benzofuran
CID 59223910
2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl isothiocyanate
CID 71653068
(2,2,5,7,8-Pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate
CID 150792042
CID 5775123
CID 5775123
2,2,5,7,8-pentamethyl-N-(sulfanylidenemethylidene)-3,4-dihydrochromene-6-sulfonamide
CID 101350234

Frequently Asked Questions

What is the IUPAC name of 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate?
The IUPAC name of 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate (CID 22184404) is 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate.
What is the SMILES notation for 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate?
The canonical SMILES for 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate is Cc1c(C)c(S(=O)[O-])c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate?
The InChIKey is MFNMIIGLJWVICW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3S/c1-8-9(2)13(18(15)16)10(3)11-6-7-14(4,5)17-12(8)11/h6-7H2,1-5H3,(H,15,16)/p-1.
What are the key properties of 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate?
2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate has a molecular weight of 267.37 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfinate is sourced from PubChem (CID 22184404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).