1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol

C19H18O3S — CID 174449893

IUPAC1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol
SMILESCS(=O)(=O)C1CC=C(O)c2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C19H18O3S/c1-23(21,22)18-11-10-17(20)19-15-7-6-12-4-2-3-5-13(12)14(15)8-9-16(18)19/h2-5,8-10,18,20H,6-7,11H2,1H3
InChIKeyHCLIBTMBTIXSSP-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.84
Rot. Bonds1

About 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol

1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol (PubChem CID 174449893) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol.

Molecular Properties

Compound Name1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol
PubChem CID174449893
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol
SMILESCS(=O)(=O)C1CC=C(O)c2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C19H18O3S/c1-23(21,22)18-11-10-17(20)19-15-7-6-12-4-2-3-5-13(12)14(15)8-9-16(18)19/h2-5,8-10,18,20H,6-7,11H2,1H3
InChIKeyHCLIBTMBTIXSSP-UHFFFAOYSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol?
The IUPAC name of 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol (CID 174449893) is 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol.
What is the SMILES notation for 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol?
The canonical SMILES for 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol is CS(=O)(=O)C1CC=C(O)c2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol?
The InChIKey is HCLIBTMBTIXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-23(21,22)18-11-10-17(20)19-15-7-6-12-4-2-3-5-13(12)14(15)8-9-16(18)19/h2-5,8-10,18,20H,6-7,11H2,1H3.
What are the key properties of 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol?
1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol has a molecular weight of 326.42 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1,2,5,6-tetrahydrochrysen-4-ol is sourced from PubChem (CID 174449893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).