(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol

C24H26O6S2 — CID 102028108

IUPAC(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol
SMILESCOc1ccc([C@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](C)CO)cc1
InChIInChI=1S/C24H26O6S2/c1-18(17-25)23(19-13-15-20(30-2)16-14-19)24(31(26,27)21-9-5-3-6-10-21)32(28,29)22-11-7-4-8-12-22/h3-16,18,23-25H,17H2,1-2H3/t18-,23-/m1/s1
InChIKeyKYSUOMLVMCCFOI-WZONZLPQSA-N
MW474.60 g/mol
LogP3.68
Rot. Bonds9

About (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol

(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol (PubChem CID 102028108) has the molecular formula C24H26O6S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol
PubChem CID102028108
Molecular FormulaC24H26O6S2
Molecular Weight474.60 g/mol
Exact Mass474.12
IUPAC Name(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol
SMILESCOc1ccc([C@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](C)CO)cc1
InChIInChI=1S/C24H26O6S2/c1-18(17-25)23(19-13-15-20(30-2)16-14-19)24(31(26,27)21-9-5-3-6-10-21)32(28,29)22-11-7-4-8-12-22/h3-16,18,23-25H,17H2,1-2H3/t18-,23-/m1/s1
InChIKeyKYSUOMLVMCCFOI-WZONZLPQSA-N
XLogP3.68
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene
CID 44605390
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
CID 101238373
(2R,3S)-4,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 53474824
2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol?
The IUPAC name of (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol (CID 102028108) is (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol.
What is the SMILES notation for (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol?
The canonical SMILES for (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol is COc1ccc([C@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](C)CO)cc1.
What is the InChIKey of (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol?
The InChIKey is KYSUOMLVMCCFOI-WZONZLPQSA-N. The full InChI is InChI=1S/C24H26O6S2/c1-18(17-25)23(19-13-15-20(30-2)16-14-19)24(31(26,27)21-9-5-3-6-10-21)32(28,29)22-11-7-4-8-12-22/h3-16,18,23-25H,17H2,1-2H3/t18-,23-/m1/s1.
What are the key properties of (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol?
(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol has a molecular weight of 474.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol is sourced from PubChem (CID 102028108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).