2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate

C14H14O3S2 — CID 47109815

IUPAC2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C14H14O3S2/c1-10-5-8-14(18-10)19(15,16)17-13-7-6-11-3-2-4-12(11)9-13/h5-9H,2-4H2,1H3
InChIKeyXCBKSOVMLJMOFV-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.31
Rot. Bonds3

About 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate

2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate (PubChem CID 47109815) has the molecular formula C14H14O3S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
PubChem CID47109815
Molecular FormulaC14H14O3S2
Molecular Weight294.40 g/mol
Exact Mass294.04
IUPAC Name2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C14H14O3S2/c1-10-5-8-14(18-10)19(15,16)17-13-7-6-11-3-2-4-12(11)9-13/h5-9H,2-4H2,1H3
InChIKeyXCBKSOVMLJMOFV-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methylthiophene-2-sulfonamide
CID 113101511
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(3-cyanophenyl) 5-methylthiophene-2-sulfonate
CID 47109822
2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
CID 46595798
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
CID 110504273
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
4-(2,3-dihydro-1H-inden-5-yloxy)-2-methylbenzenesulfonamide
CID 43436560
bis(2,3-dihydro-1H-inden-5-yloxy)-oxophosphanium
CID 23365116
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride
CID 172857062

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate (CID 47109815) is 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)s1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate?
The InChIKey is XCBKSOVMLJMOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S2/c1-10-5-8-14(18-10)19(15,16)17-13-7-6-11-3-2-4-12(11)9-13/h5-9H,2-4H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate?
2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate has a molecular weight of 294.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate is sourced from PubChem (CID 47109815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).