[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid

C30H45NO4S — CID 67667794

IUPAC[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid
SMILESCC(C)c1cc(C(C)C)c(CCS(=O)(=O)N(C(=O)O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H45NO4S/c1-18(2)23-16-27(21(7)8)26(28(17-23)22(9)10)14-15-36(34,35)31(30(32)33)29-24(19(3)4)12-11-13-25(29)20(5)6/h11-13,16-22H,14-15H2,1-10H3,(H,32,33)
InChIKeyYOKCHKHYLZHNNS-UHFFFAOYSA-N
MW515.76 g/mol
LogP8.36
Rot. Bonds10

About [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid

[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid (PubChem CID 67667794) has the molecular formula C30H45NO4S and a molecular weight of 515.76 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid
PubChem CID67667794
Molecular FormulaC30H45NO4S
Molecular Weight515.76 g/mol
Exact Mass515.31
IUPAC Name[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid
SMILESCC(C)c1cc(C(C)C)c(CCS(=O)(=O)N(C(=O)O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H45NO4S/c1-18(2)23-16-27(21(7)8)26(28(17-23)22(9)10)14-15-36(34,35)31(30(32)33)29-24(19(3)4)12-11-13-25(29)20(5)6/h11-13,16-22H,14-15H2,1-10H3,(H,32,33)
InChIKeyYOKCHKHYLZHNNS-UHFFFAOYSA-N
XLogP8.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid?
The IUPAC name of [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid (CID 67667794) is [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid is CC(C)c1cc(C(C)C)c(CCS(=O)(=O)N(C(=O)O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid?
The InChIKey is YOKCHKHYLZHNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO4S/c1-18(2)23-16-27(21(7)8)26(28(17-23)22(9)10)14-15-36(34,35)31(30(32)33)29-24(19(3)4)12-11-13-25(29)20(5)6/h11-13,16-22H,14-15H2,1-10H3,(H,32,33).
What are the key properties of [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid?
[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid has a molecular weight of 515.76 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid is sourced from PubChem (CID 67667794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).