(1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol

C20H22O5S2 — CID 10916532

IUPAC(1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol
SMILESC=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@@H]1[C@H](C)O
InChIInChI=1S/C20H22O5S2/c1-15-13-20(14-19(15)16(2)21,26(22,23)17-9-5-3-6-10-17)27(24,25)18-11-7-4-8-12-18/h3-12,16,19,21H,1,13-14H2,2H3/t16-,19-/m0/s1
InChIKeyNBXNNSYAEHKPBG-LPHOPBHVSA-N
MW406.53 g/mol
LogP2.98
Rot. Bonds5

About (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol

(1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol (PubChem CID 10916532) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol
PubChem CID10916532
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Name(1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol
SMILESC=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@@H]1[C@H](C)O
InChIInChI=1S/C20H22O5S2/c1-15-13-20(14-19(15)16(2)21,26(22,23)17-9-5-3-6-10-17)27(24,25)18-11-7-4-8-12-18/h3-12,16,19,21H,1,13-14H2,2H3/t16-,19-/m0/s1
InChIKeyNBXNNSYAEHKPBG-LPHOPBHVSA-N
XLogP2.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
1,1-Bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-ol
CID 101783933
trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
CID 135070507
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
CID 88882116

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol?
The IUPAC name of (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol (CID 10916532) is (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol.
What is the SMILES notation for (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol?
The canonical SMILES for (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol is C=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@@H]1[C@H](C)O.
What is the InChIKey of (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol?
The InChIKey is NBXNNSYAEHKPBG-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H22O5S2/c1-15-13-20(14-19(15)16(2)21,26(22,23)17-9-5-3-6-10-17)27(24,25)18-11-7-4-8-12-18/h3-12,16,19,21H,1,13-14H2,2H3/t16-,19-/m0/s1.
What are the key properties of (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol?
(1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol has a molecular weight of 406.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]ethanol is sourced from PubChem (CID 10916532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).