(1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate

C14H20O3S — CID 90718107

IUPAC(1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate
SMILESCC1c2ccccc2C(C)(C)C1(C)OS(C)(=O)=O
InChIInChI=1S/C14H20O3S/c1-10-11-8-6-7-9-12(11)13(2,3)14(10,4)17-18(5,15)16/h6-10H,1-5H3
InChIKeyBIDVSKKHHIDRCX-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.82
Rot. Bonds2

About (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate

(1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate (PubChem CID 90718107) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate
PubChem CID90718107
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate
SMILESCC1c2ccccc2C(C)(C)C1(C)OS(C)(=O)=O
InChIInChI=1S/C14H20O3S/c1-10-11-8-6-7-9-12(11)13(2,3)14(10,4)17-18(5,15)16/h6-10H,1-5H3
InChIKeyBIDVSKKHHIDRCX-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate?
The IUPAC name of (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate (CID 90718107) is (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate.
What is the SMILES notation for (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate?
The canonical SMILES for (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate is CC1c2ccccc2C(C)(C)C1(C)OS(C)(=O)=O.
What is the InChIKey of (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate?
The InChIKey is BIDVSKKHHIDRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10-11-8-6-7-9-12(11)13(2,3)14(10,4)17-18(5,15)16/h6-10H,1-5H3.
What are the key properties of (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate?
(1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate has a molecular weight of 268.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,3-tetramethyl-1H-inden-2-yl) methanesulfonate is sourced from PubChem (CID 90718107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).