(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol

C19H24O5S2 — CID 45142420

IUPAC(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
SMILESCCC[C@@H](CO)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O5S2/c1-2-9-16(15-20)14-19(25(21,22)17-10-5-3-6-11-17)26(23,24)18-12-7-4-8-13-18/h3-8,10-13,16,19-20H,2,9,14-15H2,1H3/t16-/m1/s1
InChIKeyAFUIQFCFFZSYBS-MRXNPFEDSA-N
MW396.53 g/mol
LogP3.06
Rot. Bonds9

About (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol

(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol (PubChem CID 45142420) has the molecular formula C19H24O5S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
PubChem CID45142420
Molecular FormulaC19H24O5S2
Molecular Weight396.53 g/mol
Exact Mass396.11
IUPAC Name(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
SMILESCCC[C@@H](CO)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O5S2/c1-2-9-16(15-20)14-19(25(21,22)17-10-5-3-6-11-17)26(23,24)18-12-7-4-8-13-18/h3-8,10-13,16,19-20H,2,9,14-15H2,1H3/t16-/m1/s1
InChIKeyAFUIQFCFFZSYBS-MRXNPFEDSA-N
XLogP3.06
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Z,2R)-2-[2,2-bis(benzenesulfonyl)ethyl]undec-8-en-1-ol
CID 44556421
benzenesulfonic acid;2-propylpropane-1,3-diol
CID 88719829
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
2-propylpentyl benzenesulfonate
CID 88768227
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
phthalic acid;2-propylheptan-1-ol
CID 158502005
4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 118627455
(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
CID 101238373

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol?
The IUPAC name of (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol (CID 45142420) is (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol.
What is the SMILES notation for (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol?
The canonical SMILES for (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol is CCC[C@@H](CO)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol?
The InChIKey is AFUIQFCFFZSYBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24O5S2/c1-2-9-16(15-20)14-19(25(21,22)17-10-5-3-6-11-17)26(23,24)18-12-7-4-8-13-18/h3-8,10-13,16,19-20H,2,9,14-15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol?
(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol has a molecular weight of 396.53 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol is sourced from PubChem (CID 45142420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).