(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane

C24H22O4S2 — CID 125034103

IUPAC(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H]1[C@]13C4CC5[C@H]([C@@H]41)[C@]523
InChIInChI=1S/C24H22O4S2/c25-29(26,13-7-3-1-4-8-13)21-17-12-18(22(21)30(27,28)14-9-5-2-6-10-14)24-16-11-15-19(20(16)24)23(15,17)24/h1-10,15-22H,11-12H2/t15?,16?,17-,18+,19-,20-,21-,22+,23+,24-/m1/s1
InChIKeyHGKSRZHCCKJCCV-KMQATYNSSA-N
MW438.57 g/mol
LogP3.20
Rot. Bonds4

About (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane

(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane (PubChem CID 125034103) has the molecular formula C24H22O4S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane.

Molecular Properties

Compound Name(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
PubChem CID125034103
Molecular FormulaC24H22O4S2
Molecular Weight438.57 g/mol
Exact Mass438.10
IUPAC Name(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H]1[C@]13C4CC5[C@H]([C@@H]41)[C@]523
InChIInChI=1S/C24H22O4S2/c25-29(26,13-7-3-1-4-8-13)21-17-12-18(22(21)30(27,28)14-9-5-2-6-10-14)24-16-11-15-19(20(16)24)23(15,17)24/h1-10,15-22H,11-12H2/t15?,16?,17-,18+,19-,20-,21-,22+,23+,24-/m1/s1
InChIKeyHGKSRZHCCKJCCV-KMQATYNSSA-N
XLogP3.20
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane with MolForge

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Related Compounds

methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate
CID 125034659
7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
CID 4585569
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]
CID 15091932
(1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene
CID 125036725
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
cis-(1S,2R)-1-amino-2-(benzenesulfonyl)cyclopropane-1-carboxylic acid
CID 99999201
[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane
CID 125033909
9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102257079
CID 15091933
CID 15091933
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011149

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane?
The IUPAC name of (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane (CID 125034103) is (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane.
What is the SMILES notation for (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane?
The canonical SMILES for (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane is O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H]1[C@]13C4CC5[C@H]([C@@H]41)[C@]523.
What is the InChIKey of (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane?
The InChIKey is HGKSRZHCCKJCCV-KMQATYNSSA-N. The full InChI is InChI=1S/C24H22O4S2/c25-29(26,13-7-3-1-4-8-13)21-17-12-18(22(21)30(27,28)14-9-5-2-6-10-14)24-16-11-15-19(20(16)24)23(15,17)24/h1-10,15-22H,11-12H2/t15?,16?,17-,18+,19-,20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane?
(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane has a molecular weight of 438.57 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane is sourced from PubChem (CID 125034103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).