2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol

C14H21BrO3S — CID 106734419

IUPAC2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCC(CO)c1ccccc1Br
InChIInChI=1S/C14H21BrO3S/c1-14(2,3)19(17,18)9-8-11(10-16)12-6-4-5-7-13(12)15/h4-7,11,16H,8-10H2,1-3H3
InChIKeyOFEQTCMLXLSGRX-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.13
Rot. Bonds5

About 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol

2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol (PubChem CID 106734419) has the molecular formula C14H21BrO3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol
PubChem CID106734419
Molecular FormulaC14H21BrO3S
Molecular Weight349.29 g/mol
Exact Mass348.04
IUPAC Name2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCC(CO)c1ccccc1Br
InChIInChI=1S/C14H21BrO3S/c1-14(2,3)19(17,18)9-8-11(10-16)12-6-4-5-7-13(12)15/h4-7,11,16H,8-10H2,1-3H3
InChIKeyOFEQTCMLXLSGRX-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol?
The IUPAC name of 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol (CID 106734419) is 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol.
What is the SMILES notation for 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol?
The canonical SMILES for 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol is CC(C)(C)S(=O)(=O)CCC(CO)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol?
The InChIKey is OFEQTCMLXLSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3S/c1-14(2,3)19(17,18)9-8-11(10-16)12-6-4-5-7-13(12)15/h4-7,11,16H,8-10H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol?
2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol has a molecular weight of 349.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol is sourced from PubChem (CID 106734419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).