(1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C18H24O4S2 — CID 11728328

IUPAC(1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)/C=C\S(=O)(=O)c1ccccc1)[C@H](O)C2
InChIInChI=1S/C18H24O4S2/c1-17(2)14-8-9-18(17,16(19)12-14)13-23(20)10-11-24(21,22)15-6-4-3-5-7-15/h3-7,10-11,14,16,19H,8-9,12-13H2,1-2H3/b11-10-/t14-,16-,18-,23?/m1/s1
InChIKeyXQHXYPJTJIDQTF-XFPXCTSFSA-N
MW368.52 g/mol
LogP2.87
Rot. Bonds5

About (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 11728328) has the molecular formula C18H24O4S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID11728328
Molecular FormulaC18H24O4S2
Molecular Weight368.52 g/mol
Exact Mass368.11
IUPAC Name(1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)/C=C\S(=O)(=O)c1ccccc1)[C@H](O)C2
InChIInChI=1S/C18H24O4S2/c1-17(2)14-8-9-18(17,16(19)12-14)13-23(20)10-11-24(21,22)15-6-4-3-5-7-15/h3-7,10-11,14,16,19H,8-9,12-13H2,1-2H3/b11-10-/t14-,16-,18-,23?/m1/s1
InChIKeyXQHXYPJTJIDQTF-XFPXCTSFSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 11728328) is (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(CS(=O)/C=C\S(=O)(=O)c1ccccc1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is XQHXYPJTJIDQTF-XFPXCTSFSA-N. The full InChI is InChI=1S/C18H24O4S2/c1-17(2)14-8-9-18(17,16(19)12-14)13-23(20)10-11-24(21,22)15-6-4-3-5-7-15/h3-7,10-11,14,16,19H,8-9,12-13H2,1-2H3/b11-10-/t14-,16-,18-,23?/m1/s1.
What are the key properties of (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 368.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11728328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).